# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 1526672'
_audit_update_record             
;
2017-01-10 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H82 B20 Ir2 N6 O'
_chemical_formula_weight         1696.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.71570(10)
_cell_length_b                   23.9775(4)
_cell_length_c                   16.1910(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3771.83(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6121
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.29

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             1684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.574
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23529
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.262
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             6609
_reflns_number_gt                5638
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.915
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.962

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2304 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6609
_refine_ls_number_parameters     499
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.54158(3) 0.41907(2) 0.25467(4) 0.01878(9) Uani 1 1 d . . . A 5
C2 C 0.3744(10) 0.4049(4) 0.1842(5) 0.020(2) Uani 1 1 d . . . A 5
C13 C 0.4458(9) 0.4032(4) 0.3631(6) 0.018(2) Uani 1 1 d . . . A 5
C24 C 0.5113(6) 0.5016(3) 0.2585(10) 0.0157(17) Uani 1 1 d . U . A 5
C7 C 0.5406(11) 0.4126(4) 0.0713(6) 0.028(2) Uani 1 1 d . . . A 5
N1 N 0.6286(8) 0.4251(3) 0.1345(4) 0.0240(18) Uani 1 1 d . . . A 5
C11 C 0.7610(10) 0.4366(4) 0.1167(6) 0.035(3) Uani 1 1 d . . . A 5
H11 H 0.8214 0.4453 0.1610 0.042 Uiso 1 1 calc R U . A 5
C10 C 0.8138(11) 0.4365(5) 0.0374(7) 0.048(3) Uani 1 1 d . . . A 5
H10 H 0.9071 0.4458 0.0265 0.057 Uiso 1 1 calc R U . A 5
C8 C 0.5882(12) 0.4106(5) -0.0102(7) 0.043(3) Uani 1 1 d . . . A 5
H8 H 0.5281 0.4015 -0.0545 0.052 Uiso 1 1 calc R U . A 5
C1 C 0.3985(11) 0.4026(5) 0.0995(7) 0.029(3) Uani 1 1 d . . . A 5
C6 C 0.2942(12) 0.3925(5) 0.0411(7) 0.038(3) Uani 1 1 d . . . A 5
H6 H 0.3154 0.3904 -0.0161 0.045 Uiso 1 1 calc R U . A 5
C5 C 0.1615(11) 0.3858(5) 0.0681(7) 0.048(3) Uani 1 1 d . . . A 5
H5 H 0.0898 0.3788 0.0296 0.058 Uiso 1 1 calc R U . A 5
C4 C 0.1321(10) 0.3892(4) 0.1513(7) 0.035(3) Uani 1 1 d . . . A 5
H4 H 0.0399 0.3850 0.1699 0.042 Uiso 1 1 calc R U . A 5
C3 C 0.2367(9) 0.3988(4) 0.2081(5) 0.024(2) Uani 1 1 d . . . A 5
H3 H 0.2140 0.4012 0.2650 0.029 Uiso 1 1 calc R U . A 5
C18 C 0.5433(9) 0.3105(4) 0.3429(5) 0.021(2) Uani 1 1 d . . . A 5
N2 N 0.5860(6) 0.3323(3) 0.2686(5) 0.0238(19) Uani 1 1 d . U . A 5
C22 C 0.6607(10) 0.3005(4) 0.2180(6) 0.038(3) Uani 1 1 d . . . A 5
H22 H 0.6894 0.3160 0.1668 0.045 Uiso 1 1 calc R U . A 5
C21 C 0.6985(11) 0.2466(5) 0.2358(6) 0.044(4) Uani 1 1 d . . . A 5
H21 H 0.7483 0.2247 0.1971 0.052 Uiso 1 1 calc R U . A 5
C20 C 0.6614(11) 0.2254(5) 0.3120(6) 0.041(3) Uani 1 1 d . . . A 5
H20 H 0.6906 0.1891 0.3281 0.049 Uiso 1 1 calc R U . A 5
C19 C 0.5826(9) 0.2567(4) 0.3639(6) 0.030(2) Uani 1 1 d . . . A 5
H19 H 0.5541 0.2415 0.4153 0.036 Uiso 1 1 calc R U . A 5
C12 C 0.4628(9) 0.3486(4) 0.3938(5) 0.019(2) Uani 1 1 d . . . A 5
C17 C 0.3996(9) 0.3321(4) 0.4682(6) 0.026(2) Uani 1 1 d . . . A 5
H17 H 0.4095 0.2948 0.4871 0.032 Uiso 1 1 calc R U . A 5
C16 C 0.3239(9) 0.3693(4) 0.5135(6) 0.027(3) Uani 1 1 d . . . A 5
H16 H 0.2820 0.3580 0.5637 0.033 Uiso 1 1 calc R U . A 5
C15 C 0.3091(10) 0.4233(5) 0.4857(6) 0.025(3) Uani 1 1 d . . . A 5
H15 H 0.2576 0.4492 0.5175 0.030 Uiso 1 1 calc R U . A 5
C14 C 0.3682(9) 0.4403(4) 0.4122(6) 0.018(2) Uani 1 1 d . . . A 5
H14 H 0.3563 0.4778 0.3944 0.022 Uiso 1 1 calc R U . A 5
C29 C 0.7439(8) 0.5014(4) 0.3179(5) 0.016(2) Uani 1 1 d . . . A 5
N3 N 0.7280(7) 0.4457(3) 0.3127(4) 0.0190(18) Uani 1 1 d . . . A 5
C33 C 0.8328(8) 0.4112(4) 0.3348(5) 0.022(2) Uani 1 1 d . . . A 5
H33 H 0.8201 0.3720 0.3319 0.026 Uiso 1 1 calc R U . A 5
C32 C 0.9569(9) 0.4322(4) 0.3613(5) 0.029(2) Uani 1 1 d . . . A 5
H32 H 1.0294 0.4076 0.3765 0.035 Uiso 1 1 calc R U . A 5
C31 C 0.9748(9) 0.4885(4) 0.3657(6) 0.031(2) Uani 1 1 d . . . A 5
H31 H 1.0601 0.5036 0.3839 0.037 Uiso 1 1 calc R U . A 5
C30 C 0.8684(9) 0.5234(4) 0.3436(5) 0.025(2) Uani 1 1 d . . . A 5
H30 H 0.8804 0.5627 0.3459 0.030 Uiso 1 1 calc R U . A 5
C23 C 0.6240(8) 0.5333(4) 0.2899(5) 0.016(2) Uani 1 1 d . . . A 5
C28 C 0.6184(8) 0.5918(4) 0.2905(5) 0.019(2) Uani 1 1 d . . . A 5
H28 H 0.6952 0.6124 0.3102 0.022 Uiso 1 1 calc R U . A 5
C27 C 0.5036(6) 0.6200(3) 0.2629(9) 0.018(2) Uani 1 1 d . . . A 5
H27 H 0.5015 0.6596 0.2632 0.021 Uiso 1 1 calc R U . A 5
C26 C 0.3897(8) 0.5894(3) 0.2344(5) 0.018(2) Uani 1 1 d . . . A 5
C9 C 0.7253(17) 0.4225(6) -0.0242(9) 0.059(5) Uani 1 1 d . . . A 5
H9 H 0.7592 0.4207 -0.0792 0.071 Uiso 1 1 calc R U . A 5
C25 C 0.3959(7) 0.5317(3) 0.2339(4) 0.013(2) Uani 1 1 d . . . A 5
H25 H 0.3173 0.5115 0.2157 0.016 Uiso 1 1 calc R U . A 5
C34 C 0.2652(8) 0.6197(3) 0.1999(5) 0.015(2) Uani 1 1 d . . . A 5
C35 C 0.2318(8) 0.6132(4) 0.0983(5) 0.018(2) Uani 1 1 d . . . A 5
C36 C 0.3199(13) 0.5739(5) 0.0465(7) 0.026(3) Uani 1 1 d . . . A 5
H36A H 0.4121 0.5713 0.0707 0.039 Uiso 1 1 calc R U . A 5
H36B H 0.3268 0.5884 -0.0100 0.039 Uiso 1 1 calc R U . A 5
H36C H 0.2774 0.5369 0.0454 0.039 Uiso 1 1 calc R U . A 5
B1 B 0.1240(9) 0.5829(5) 0.1693(6) 0.019(2) Uani 1 1 d . . . A 5
H1A H 0.1133 0.5368 0.1780 0.023 Uiso 1 1 calc R U . A 5
B2 B 0.1169(7) 0.6296(3) 0.2525(13) 0.0190(19) Uani 1 1 d . U . A 5
H2 H 0.0997 0.6147 0.3172 0.023 Uiso 1 1 calc R U . A 5
B3 B 0.2272(10) 0.6860(4) 0.2305(5) 0.018(3) Uani 1 1 d . . . A 5
H3A H 0.2841 0.7085 0.2805 0.022 Uiso 1 1 calc R U . A 5
B4 B 0.3028(10) 0.6739(4) 0.1335(6) 0.019(2) Uani 1 1 d . . . A 5
H4A H 0.4103 0.6874 0.1186 0.023 Uiso 1 1 calc R U . A 5
B5 B 0.0488(10) 0.6940(4) 0.2170(6) 0.021(2) Uani 1 1 d . . . A 5
H5A H -0.0141 0.7219 0.2576 0.025 Uiso 1 1 calc R U . A 5
B6 B 0.1651(9) 0.7217(4) 0.1431(7) 0.027(3) Uani 1 1 d . . . A 5
H6A H 0.1793 0.7677 0.1349 0.033 Uiso 1 1 calc R U . A 5
B7 B -0.0166(10) 0.6291(4) 0.1777(6) 0.020(3) Uani 1 1 d . . . A 5
H7 H -0.1230 0.6140 0.1922 0.025 Uiso 1 1 calc R U . A 5
B8 B 0.1714(10) 0.6746(5) 0.0586(6) 0.023(3) Uani 1 1 d . . . A 5
H8A H 0.1905 0.6895 -0.0060 0.028 Uiso 1 1 calc R U . A 5
B9 B 0.0604(10) 0.6179(4) 0.0803(6) 0.022(3) Uani 1 1 d . . . A 5
H9A H 0.0062 0.5950 0.0296 0.027 Uiso 1 1 calc R U . A 5
B10 B 0.0124(10) 0.6858(5) 0.1099(7) 0.027(3) Uani 1 1 d . . . A 5
H10A H -0.0754 0.7081 0.0796 0.032 Uiso 1 1 calc R U . A 5
C37 C 0.946(3) 0.257(2) 0.050(2) 0.099(12) Uani 0.5 1 d D U P B -1
H37A H 0.9717 0.2869 0.0883 0.148 Uiso 0.5 1 calc R U P B -1
H37B H 1.0231 0.2490 0.0130 0.148 Uiso 0.5 1 calc R U P B -1
H37C H 0.9229 0.2233 0.0817 0.148 Uiso 0.5 1 calc R U P B -1
O1 O 0.6857(19) 0.2571(8) 0.0164(12) 0.097(6) Uani 0.5 1 d D U P B -1
C38 C 0.8223(19) 0.2749(12) -0.0001(18) 0.082(8) Uani 0.5 1 d D U P B -1
H38A H 0.8209 0.3162 0.0014 0.099 Uiso 0.5 1 calc R U P B -1
H38B H 0.8421 0.2643 -0.0580 0.099 Uiso 0.5 1 calc R U P B -1
C39 C 0.566(2) 0.2568(12) -0.0363(14) 0.070(7) Uani 0.5 1 d D U P B -1
H39A H 0.5812 0.2296 -0.0814 0.083 Uiso 0.5 1 calc R U P B -1
H39B H 0.5558 0.2941 -0.0616 0.083 Uiso 0.5 1 calc R U P B -1
C40 C 0.429(4) 0.242(2) 0.010(2) 0.118(15) Uani 0.5 1 d D U P B -1
H40A H 0.4285 0.2015 0.0221 0.177 Uiso 0.5 1 calc R U P B -1
H40B H 0.3506 0.2507 -0.0256 0.177 Uiso 0.5 1 calc R U P B -1
H40C H 0.4234 0.2628 0.0612 0.177 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C24 2.001(6) . ?
Ir1 C2 2.014(9) . ?
Ir1 C13 2.024(10) . ?
Ir1 N1 2.127(7) . ?
Ir1 N2 2.136(6) . ?
Ir1 N3 2.138(7) . ?
C2 C3 1.401(12) . ?
C2 C1 1.392(13) . ?
C13 C12 1.410(12) . ?
C13 C14 1.412(13) . ?
C24 C25 1.391(9) . ?
C24 C23 1.426(11) . ?
C7 N1 1.366(11) . ?
C7 C8 1.399(13) . ?
C7 C1 1.474(14) . ?
N1 C11 1.347(11) . ?
C11 C10 1.383(13) . ?
C11 H11 0.9500 . ?
C10 C9 1.359(17) . ?
C10 H10 0.9500 . ?
C8 C9 1.381(17) . ?
C8 H8 0.9500 . ?
C1 C6 1.407(15) . ?
C6 C5 1.371(14) . ?
C6 H6 0.9500 . ?
C5 C4 1.379(13) . ?
C5 H5 0.9500 . ?
C4 C3 1.389(12) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C18 N2 1.376(11) . ?
C18 C19 1.386(12) . ?
C18 C12 1.458(12) . ?
N2 C22 1.334(10) . ?
C22 C21 1.374(13) . ?
C22 H22 0.9500 . ?
C21 C20 1.383(15) . ?
C21 H21 0.9500 . ?
C20 C19 1.363(13) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C12 C17 1.408(11) . ?
C17 C16 1.369(12) . ?
C17 H17 0.9500 . ?
C16 C15 1.377(13) . ?
C16 H16 0.9500 . ?
C15 C14 1.383(13) . ?
C15 H15 0.9500 . ?
C14 H14 0.9500 . ?
C29 N3 1.346(11) . ?
C29 C30 1.383(11) . ?
C29 C23 1.466(11) . ?
N3 C33 1.361(10) . ?
C33 C32 1.374(11) . ?
C33 H33 0.9500 . ?
C32 C31 1.365(13) . ?
C32 H32 0.9500 . ?
C31 C30 1.378(12) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C23 C28 1.403(11) . ?
C28 C27 1.378(10) . ?
C28 H28 0.9500 . ?
C27 C26 1.407(10) . ?
C27 H27 0.9500 . ?
C26 C25 1.385(10) . ?
C26 C34 1.518(10) . ?
C9 H9 0.9500 . ?
C25 H25 0.9500 . ?
C34 C35 1.685(11) . ?
C34 B2 1.689(14) . ?
C34 B1 1.706(12) . ?
C34 B3 1.704(12) . ?
C34 B4 1.725(12) . ?
C35 C36 1.524(13) . ?
C35 B9 1.694(12) . ?
C35 B8 1.712(13) . ?
C35 B4 1.709(12) . ?
C35 B1 1.716(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B1 B2 1.754(19) . ?
B1 B7 1.765(14) . ?
B1 B9 1.778(14) . ?
B1 H1A 1.1200 . ?
B2 B3 1.760(13) . ?
B2 B7 1.775(17) . ?
B2 B5 1.775(14) . ?
B2 H2 1.1200 . ?
B3 B5 1.757(13) . ?
B3 B4 1.757(13) . ?
B3 B6 1.760(13) . ?
B3 H3A 1.1200 . ?
B4 B8 1.761(14) . ?
B4 B6 1.769(13) . ?
B4 H4A 1.1200 . ?
B5 B6 1.774(14) . ?
B5 B10 1.780(14) . ?
B5 B7 1.797(14) . ?
B5 H5A 1.1200 . ?
B6 B8 1.775(15) . ?
B6 B10 1.797(14) . ?
B6 H6A 1.1200 . ?
B7 B9 1.766(14) . ?
B7 B10 1.769(14) . ?
B7 H7 1.1200 . ?
B8 B9 1.771(15) . ?
B8 B10 1.774(13) . ?
B8 H8A 1.1200 . ?
B9 B10 1.760(15) . ?
B9 H9A 1.1200 . ?
B10 H10A 1.1200 . ?
C37 C38 1.51(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O1 C38 1.420(13) . ?
O1 C39 1.441(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.57(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Ir1 C2 93.8(4) . . ?
C24 Ir1 C13 95.3(5) . . ?
C2 Ir1 C13 95.1(4) . . ?
C24 Ir1 N1 91.1(5) . . ?
C2 Ir1 N1 79.3(3) . . ?
C13 Ir1 N1 171.7(3) . . ?
C24 Ir1 N2 171.5(5) . . ?
C2 Ir1 N2 93.3(3) . . ?
C13 Ir1 N2 79.5(3) . . ?
N1 Ir1 N2 94.7(3) . . ?
C24 Ir1 N3 79.3(3) . . ?
C2 Ir1 N3 169.3(3) . . ?
C13 Ir1 N3 93.7(3) . . ?
N1 Ir1 N3 92.6(3) . . ?
N2 Ir1 N3 94.2(3) . . ?
C3 C2 C1 115.4(9) . . ?
C3 C2 Ir1 129.1(7) . . ?
C1 C2 Ir1 115.4(8) . . ?
C12 C13 C14 116.7(9) . . ?
C12 C13 Ir1 115.3(7) . . ?
C14 C13 Ir1 128.0(7) . . ?
C25 C24 C23 116.4(7) . . ?
C25 C24 Ir1 128.4(6) . . ?
C23 C24 Ir1 115.2(5) . . ?
N1 C7 C8 120.4(10) . . ?
N1 C7 C1 113.0(8) . . ?
C8 C7 C1 126.6(10) . . ?
C11 N1 C7 118.8(8) . . ?
C11 N1 Ir1 126.1(6) . . ?
C7 N1 Ir1 114.9(6) . . ?
N1 C11 C10 123.6(10) . . ?
N1 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C9 C10 C11 116.6(11) . . ?
C9 C10 H10 121.7 . . ?
C11 C10 H10 121.7 . . ?
C9 C8 C7 117.8(12) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C2 C1 C6 123.2(11) . . ?
C2 C1 C7 117.1(10) . . ?
C6 C1 C7 119.7(10) . . ?
C5 C6 C1 118.9(11) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 H6 120.5 . . ?
C6 C5 C4 119.9(10) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C3 120.3(10) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C3 C2 122.2(9) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
N2 C18 C19 119.0(8) . . ?
N2 C18 C12 114.7(7) . . ?
C19 C18 C12 126.3(8) . . ?
C22 N2 C18 118.9(7) . . ?
C22 N2 Ir1 127.0(6) . . ?
C18 N2 Ir1 113.7(6) . . ?
N2 C22 C21 123.7(9) . . ?
N2 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
C22 C21 C20 117.6(10) . . ?
C22 C21 H21 121.2 . . ?
C20 C21 H21 121.2 . . ?
C19 C20 C21 119.6(10) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C19 C18 121.1(9) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C13 C12 C17 120.7(9) . . ?
C13 C12 C18 116.4(8) . . ?
C17 C12 C18 122.8(8) . . ?
C16 C17 C12 120.6(9) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C17 C16 C15 119.6(9) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C15 C14 121.0(10) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C14 C13 121.3(10) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
N3 C29 C30 119.8(8) . . ?
N3 C29 C23 114.1(8) . . ?
C30 C29 C23 126.0(8) . . ?
C29 N3 C33 120.1(8) . . ?
C29 N3 Ir1 114.9(6) . . ?
C33 N3 Ir1 124.6(6) . . ?
N3 C33 C32 121.1(9) . . ?
N3 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C31 C32 C33 119.4(9) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C31 C30 119.4(9) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C30 C29 120.2(9) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C28 C23 C24 120.4(7) . . ?
C28 C23 C29 123.4(8) . . ?
C24 C23 C29 116.2(7) . . ?
C27 C28 C23 121.3(8) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C28 C27 C26 119.1(7) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C25 C26 C27 119.3(7) . . ?
C25 C26 C34 120.8(7) . . ?
C27 C26 C34 119.8(7) . . ?
C10 C9 C8 122.7(13) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C26 C25 C24 123.4(7) . . ?
C26 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C26 C34 C35 117.9(6) . . ?
C26 C34 B2 124.2(8) . . ?
C35 C34 B2 109.9(8) . . ?
C26 C34 B1 119.9(7) . . ?
C35 C34 B1 60.8(5) . . ?
B2 C34 B1 62.2(6) . . ?
C26 C34 B3 120.9(7) . . ?
C35 C34 B3 109.2(6) . . ?
B2 C34 B3 62.5(5) . . ?
B1 C34 B3 113.1(7) . . ?
C26 C34 B4 114.9(7) . . ?
C35 C34 B4 60.1(5) . . ?
B2 C34 B4 112.9(7) . . ?
B1 C34 B4 112.2(7) . . ?
B3 C34 B4 61.7(5) . . ?
C36 C35 C34 119.2(7) . . ?
C36 C35 B9 119.9(8) . . ?
C34 C35 B9 110.6(6) . . ?
C36 C35 B8 121.2(8) . . ?
C34 C35 B8 110.6(7) . . ?
B9 C35 B8 62.6(5) . . ?
C36 C35 B4 118.9(8) . . ?
C34 C35 B4 61.1(5) . . ?
B9 C35 B4 113.4(7) . . ?
B8 C35 B4 62.0(6) . . ?
C36 C35 B1 116.8(8) . . ?
C34 C35 B1 60.2(5) . . ?
B9 C35 B1 62.9(5) . . ?
B8 C35 B1 114.0(7) . . ?
B4 C35 B1 112.6(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 B1 C35 59.0(5) . . ?
C34 B1 B2 58.4(5) . . ?
C35 B1 B2 105.5(8) . . ?
C34 B1 B7 105.9(8) . . ?
C35 B1 B7 105.0(7) . . ?
B2 B1 B7 60.6(6) . . ?
C34 B1 B9 105.7(7) . . ?
C35 B1 B9 58.0(5) . . ?
B2 B1 B9 107.8(8) . . ?
B7 B1 B9 59.8(5) . . ?
C34 B1 H1A 123.4 . . ?
C35 B1 H1A 124.0 . . ?
B2 B1 H1A 122.0 . . ?
B7 B1 H1A 122.6 . . ?
B9 B1 H1A 122.4 . . ?
C34 B2 B1 59.3(7) . . ?
C34 B2 B3 59.2(5) . . ?
B1 B2 B3 108.1(10) . . ?
C34 B2 B7 106.2(12) . . ?
B1 B2 B7 60.0(7) . . ?
B3 B2 B7 108.2(10) . . ?
C34 B2 B5 106.1(9) . . ?
B1 B2 B5 108.8(11) . . ?
B3 B2 B5 59.6(5) . . ?
B7 B2 B5 60.8(6) . . ?
C34 B2 H2 123.6 . . ?
B1 B2 H2 121.3 . . ?
B3 B2 H2 121.8 . . ?
B7 B2 H2 121.8 . . ?
B5 B2 H2 121.7 . . ?
C34 B3 B5 106.3(7) . . ?
C34 B3 B4 59.8(5) . . ?
B5 B3 B4 108.6(7) . . ?
C34 B3 B6 107.2(7) . . ?
B5 B3 B6 60.6(5) . . ?
B4 B3 B6 60.4(5) . . ?
C34 B3 B2 58.4(6) . . ?
B5 B3 B2 60.6(5) . . ?
B4 B3 B2 108.0(8) . . ?
B6 B3 B2 109.1(8) . . ?
C34 B3 H3A 123.5 . . ?
B5 B3 H3A 121.6 . . ?
B4 B3 H3A 121.3 . . ?
B6 B3 H3A 121.1 . . ?
B2 B3 H3A 121.6 . . ?
C35 B4 C34 58.8(5) . . ?
C35 B4 B3 105.7(7) . . ?
C34 B4 B3 58.6(5) . . ?
C35 B4 B8 59.1(6) . . ?
C34 B4 B8 106.5(7) . . ?
B3 B4 B8 108.1(7) . . ?
C35 B4 B6 106.1(7) . . ?
C34 B4 B6 105.8(7) . . ?
B3 B4 B6 59.9(6) . . ?
B8 B4 B6 60.4(6) . . ?
C35 B4 H4A 123.4 . . ?
C34 B4 H4A 123.4 . . ?
B3 B4 H4A 122.4 . . ?
B8 B4 H4A 121.6 . . ?
B6 B4 H4A 122.4 . . ?
B3 B5 B6 59.8(5) . . ?
B3 B5 B2 59.8(5) . . ?
B6 B5 B2 107.8(8) . . ?
B3 B5 B10 107.7(7) . . ?
B6 B5 B10 60.8(6) . . ?
B2 B5 B10 107.0(9) . . ?
B3 B5 B7 107.3(7) . . ?
B6 B5 B7 108.1(7) . . ?
B2 B5 B7 59.6(6) . . ?
B10 B5 B7 59.3(6) . . ?
B3 B5 H5A 122.1 . . ?
B6 B5 H5A 121.3 . . ?
B2 B5 H5A 122.2 . . ?
B10 B5 H5A 122.0 . . ?
B7 B5 H5A 122.2 . . ?
B3 B6 B5 59.6(6) . . ?
B3 B6 B4 59.7(5) . . ?
B5 B6 B4 107.3(7) . . ?
B3 B6 B8 107.3(7) . . ?
B5 B6 B8 107.7(7) . . ?
B4 B6 B8 59.6(6) . . ?
B3 B6 B10 106.8(7) . . ?
B5 B6 B10 59.8(5) . . ?
B4 B6 B10 106.7(8) . . ?
B8 B6 B10 59.5(6) . . ?
B3 B6 H6A 122.3 . . ?
B5 B6 H6A 121.9 . . ?
B4 B6 H6A 122.3 . . ?
B8 B6 H6A 122.0 . . ?
B10 B6 H6A 122.5 . . ?
B9 B7 B1 60.5(5) . . ?
B9 B7 B10 59.7(6) . . ?
B1 B7 B10 108.1(7) . . ?
B9 B7 B2 107.5(8) . . ?
B1 B7 B2 59.4(6) . . ?
B10 B7 B2 107.5(7) . . ?
B9 B7 B5 107.3(7) . . ?
B1 B7 B5 107.3(7) . . ?
B10 B7 B5 59.9(6) . . ?
B2 B7 B5 59.6(5) . . ?
B9 B7 H7 121.9 . . ?
B1 B7 H7 121.7 . . ?
B10 B7 H7 121.8 . . ?
B2 B7 H7 122.3 . . ?
B5 B7 H7 122.2 . . ?
C35 B8 B4 58.9(5) . . ?
C35 B8 B9 58.2(5) . . ?
B4 B8 B9 107.3(7) . . ?
C35 B8 B10 104.6(7) . . ?
B4 B8 B10 108.1(7) . . ?
B9 B8 B10 59.5(6) . . ?
C35 B8 B6 105.6(7) . . ?
B4 B8 B6 60.0(6) . . ?
B9 B8 B6 108.3(7) . . ?
B10 B8 B6 60.8(6) . . ?
C35 B8 H8A 124.6 . . ?
B4 B8 H8A 121.7 . . ?
B9 B8 H8A 122.1 . . ?
B10 B8 H8A 122.3 . . ?
B6 B8 H8A 121.5 . . ?
C35 B9 B10 106.0(7) . . ?
C35 B9 B8 59.2(5) . . ?
B10 B9 B8 60.3(6) . . ?
C35 B9 B7 105.9(7) . . ?
B10 B9 B7 60.2(6) . . ?
B8 B9 B7 108.6(7) . . ?
C35 B9 B1 59.2(5) . . ?
B10 B9 B1 108.0(8) . . ?
B8 B9 B1 108.2(7) . . ?
B7 B9 B1 59.7(5) . . ?
C35 B9 H9A 123.7 . . ?
B10 B9 H9A 122.0 . . ?
B8 B9 H9A 121.2 . . ?
B7 B9 H9A 122.0 . . ?
B1 B9 H9A 121.7 . . ?
B9 B10 B7 60.0(6) . . ?
B9 B10 B8 60.1(6) . . ?
B7 B10 B8 108.3(7) . . ?
B9 B10 B5 108.4(8) . . ?
B7 B10 B5 60.8(6) . . ?
B8 B10 B5 107.5(7) . . ?
B9 B10 B6 107.8(7) . . ?
B7 B10 B6 108.3(7) . . ?
B8 B10 B6 59.6(6) . . ?
B5 B10 B6 59.5(6) . . ?
B9 B10 H10A 121.6 . . ?
B7 B10 H10A 121.2 . . ?
B8 B10 H10A 122.0 . . ?
B5 B10 H10A 121.7 . . ?
B6 B10 H10A 122.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 O1 C39 130(2) . . ?
O1 C38 C37 124(2) . . ?
O1 C38 H38A 106.4 . . ?
C37 C38 H38A 106.4 . . ?
O1 C38 H38B 106.4 . . ?
C37 C38 H38B 106.4 . . ?
H38A C38 H38B 106.5 . . ?
O1 C39 C40 114(2) . . ?
O1 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
O1 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_refine_diff_density_max         0.813
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.100

_shelxl_version_number           2014-3



_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4b
_database_code_depnum_ccdc_archive 'CCDC 1526673'
_audit_update_record             
;
2017-01-10 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H48 B20 Ir N3'
_chemical_formula_weight         967.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8079(10)
_cell_length_b                   12.4815(9)
_cell_length_c                   27.3661(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.5200(10)
_cell_angle_gamma                90.00
_cell_volume                     4565.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.29

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    2.959
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_T_max  0.7977
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31265
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7975
_reflns_number_gt                7298
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0411P)²+2.9802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7975
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.471618(8) 0.742213(7) 0.114996(4) 0.01313(6) Uani 1 1 d . . .
N1 N 0.5778(2) 0.74948(15) 0.18567(10) 0.0182(6) Uani 1 1 d . . .
N2 N 0.48543(17) 0.90597(18) 0.09586(8) 0.0192(5) Uani 1 1 d . . .
N3 N 0.57633(17) 0.68388(17) 0.07623(8) 0.0181(5) Uani 1 1 d . . .
C1 C 0.5304(2) 0.5666(2) 0.18642(10) 0.0202(6) Uani 1 1 d . . .
C2 C 0.4597(2) 0.5924(2) 0.14083(10) 0.0170(6) Uani 1 1 d . . .
C3 C 0.3933(2) 0.5107(2) 0.11931(11) 0.0219(6) Uani 1 1 d . . .
H3 H 0.3429 0.5252 0.0894 0.026 Uiso 1 1 calc R . .
C4 C 0.3988(3) 0.4094(2) 0.14043(12) 0.0314(7) Uani 1 1 d . . .
H4 H 0.3528 0.3558 0.1246 0.038 Uiso 1 1 calc R . .
C5 C 0.4706(3) 0.3851(2) 0.18432(13) 0.0345(8) Uani 1 1 d . . .
H5 H 0.4747 0.3148 0.1981 0.041 Uiso 1 1 calc R . .
C6 C 0.5356(2) 0.4634(2) 0.20767(12) 0.0297(7) Uani 1 1 d . . .
H6 H 0.5841 0.4479 0.2382 0.036 Uiso 1 1 calc R . .
C7 C 0.5958(2) 0.6542(2) 0.21090(11) 0.0215(6) Uani 1 1 d . . .
C8 C 0.6707(3) 0.6471(3) 0.25540(12) 0.0329(8) Uani 1 1 d . . .
H8 H 0.6843 0.5801 0.2722 0.039 Uiso 1 1 calc R . .
C9 C 0.7255(3) 0.7361(3) 0.27539(15) 0.0378(9) Uani 1 1 d . . .
H9 H 0.7769 0.7311 0.3058 0.045 Uiso 1 1 calc R . .
C10 C 0.7044(3) 0.8328(3) 0.25051(12) 0.0349(8) Uani 1 1 d . . .
H10 H 0.7400 0.8958 0.2638 0.042 Uiso 1 1 calc R . .
C11 C 0.6311(2) 0.8362(2) 0.20629(11) 0.0260(7) Uani 1 1 d . . .
H11 H 0.6171 0.9029 0.1893 0.031 Uiso 1 1 calc R . .
C12 C 0.3432(2) 0.9178(2) 0.12963(9) 0.0163(6) Uani 1 1 d . . .
C13 C 0.3604(2) 0.80763(19) 0.14035(9) 0.0138(5) Uani 1 1 d . . .
C14 C 0.2921(2) 0.75535(17) 0.16257(11) 0.0137(6) Uani 1 1 d . . .
H14 H 0.3036 0.6825 0.1723 0.016 Uiso 1 1 calc R . .
C15 C 0.2078(2) 0.80684(19) 0.17081(9) 0.0137(5) Uani 1 1 d . . .
C16 C 0.1911(2) 0.9150(2) 0.15750(10) 0.0190(6) Uani 1 1 d . . .
H16 H 0.1332 0.9504 0.1622 0.023 Uiso 1 1 calc R . .
C17 C 0.2589(2) 0.9698(2) 0.13753(10) 0.0188(6) Uani 1 1 d . . .
H17 H 0.2482 1.0434 0.1291 0.023 Uiso 1 1 calc R . .
C18 C 0.4158(2) 0.9723(2) 0.10708(11) 0.0215(6) Uani 1 1 d . . .
C19 C 0.4186(3) 1.0822(2) 0.09841(14) 0.0375(8) Uani 1 1 d . . .
H19 H 0.3708 1.1282 0.1071 0.045 Uiso 1 1 calc R . .
C20 C 0.4914(3) 1.1240(3) 0.07709(16) 0.0484(10) Uani 1 1 d . . .
H20 H 0.4938 1.1988 0.0710 0.058 Uiso 1 1 calc R . .
C21 C 0.5606(3) 1.0556(3) 0.06480(14) 0.0429(9) Uani 1 1 d . . .
H21 H 0.6108 1.0826 0.0499 0.052 Uiso 1 1 calc R . .
C22 C 0.5554(2) 0.9482(2) 0.07458(12) 0.0293(7) Uani 1 1 d . . .
H22 H 0.6030 0.9015 0.0661 0.035 Uiso 1 1 calc R . .
C23 C 0.4282(2) 0.67353(19) 0.00983(10) 0.0157(5) Uani 1 1 d . . .
C24 C 0.3806(2) 0.7146(2) 0.04644(9) 0.0142(5) Uani 1 1 d . . .
C25 C 0.2767(2) 0.7303(2) 0.03007(11) 0.0159(6) Uani 1 1 d . . .
H25 H 0.2424 0.7585 0.0533 0.019 Uiso 1 1 calc R . .
C26 C 0.2221(2) 0.7064(2) -0.01850(10) 0.0157(5) Uani 1 1 d . . .
C27 C 0.2712(2) 0.6638(2) -0.05326(10) 0.0192(6) Uani 1 1 d . . .
H27 H 0.2344 0.6460 -0.0865 0.023 Uiso 1 1 calc R . .
C28 C 0.3731(2) 0.6480(2) -0.03878(10) 0.0186(6) Uani 1 1 d . . .
H28 H 0.4064 0.6193 -0.0623 0.022 Uiso 1 1 calc R . .
C29 C 0.5361(2) 0.65687(19) 0.02722(10) 0.0165(6) Uani 1 1 d . . .
C30 C 0.5973(2) 0.6179(2) -0.00246(11) 0.0229(6) Uani 1 1 d . . .
H30 H 0.5690 0.5989 -0.0367 0.027 Uiso 1 1 calc R . .
C31 C 0.6987(2) 0.6071(2) 0.01786(12) 0.0283(7) Uani 1 1 d . . .
H31 H 0.7406 0.5807 -0.0022 0.034 Uiso 1 1 calc R . .
C32 C 0.7389(2) 0.6352(2) 0.06777(12) 0.0296(7) Uani 1 1 d . . .
H32 H 0.8087 0.6294 0.0824 0.036 Uiso 1 1 calc R . .
C33 C 0.6756(2) 0.6715(2) 0.09557(11) 0.0241(6) Uani 1 1 d . . .
H33 H 0.7029 0.6887 0.1301 0.029 Uiso 1 1 calc R . .
C34 C 0.1337(2) 0.74472(17) 0.19151(11) 0.0140(6) Uani 1 1 d . . .
C35 C 0.1297(2) 0.76325(19) 0.25251(11) 0.0170(6) Uani 1 1 d . . .
C36 C 0.2011(2) 0.8443(2) 0.28348(10) 0.0250(7) Uani 1 1 d . . .
H36A H 0.1640 0.8932 0.3001 0.037 Uiso 1 1 calc R . .
H36B H 0.2332 0.8852 0.2613 0.037 Uiso 1 1 calc R . .
H36C H 0.2523 0.8069 0.3091 0.037 Uiso 1 1 calc R . .
C37 C 0.1100(2) 0.7204(2) -0.03356(9) 0.0140(5) Uani 1 1 d . . .
C38 C 0.0600(2) 0.8376(2) -0.05998(10) 0.0168(6) Uani 1 1 d . . .
C39 C 0.1322(2) 0.9250(2) -0.06643(11) 0.0269(7) Uani 1 1 d . . .
H39A H 0.0945 0.9870 -0.0831 0.040 Uiso 1 1 calc R . .
H39B H 0.1755 0.8980 -0.0871 0.040 Uiso 1 1 calc R . .
H39C H 0.1734 0.9464 -0.0332 0.040 Uiso 1 1 calc R . .
B1 B 0.0333(2) 0.8117(2) 0.20511(11) 0.0153(6) Uani 1 1 d . . .
H1 H 0.0183 0.8991 0.1976 0.018 Uiso 1 1 calc R . .
B2 B 0.0156(3) 0.7163(3) 0.15552(12) 0.0194(7) Uani 1 1 d . . .
H2 H -0.0123 0.7401 0.1150 0.023 Uiso 1 1 calc R . .
B3 B 0.1067(3) 0.6136(2) 0.17468(12) 0.0216(7) Uani 1 1 d . . .
H3A H 0.1388 0.5695 0.1467 0.026 Uiso 1 1 calc R . .
B4 B 0.1808(3) 0.6470(2) 0.23592(12) 0.0192(7) Uani 1 1 d . . .
H4A H 0.2622 0.6264 0.2486 0.023 Uiso 1 1 calc R . .
B5 B 0.0105(3) 0.7481(2) 0.25873(14) 0.0169(7) Uani 1 1 d . . .
H5A H -0.0208 0.7932 0.2867 0.020 Uiso 1 1 calc R . .
B6 B -0.0633(3) 0.7162(3) 0.19784(12) 0.0197(7) Uani 1 1 d . . .
H6A H -0.1441 0.7396 0.1851 0.024 Uiso 1 1 calc R . .
B7 B -0.0179(3) 0.5926(2) 0.17948(13) 0.0246(8) Uani 1 1 d . . .
H7 H -0.0688 0.5337 0.1548 0.030 Uiso 1 1 calc R . .
B8 B 0.0847(3) 0.5499(2) 0.22906(13) 0.0234(7) Uani 1 1 d . . .
H8A H 0.1021 0.4631 0.2372 0.028 Uiso 1 1 calc R . .
B9 B 0.1014(3) 0.6463(2) 0.27787(12) 0.0206(7) Uani 1 1 d . . .
H9A H 0.1304 0.6238 0.3185 0.025 Uiso 1 1 calc R . .
B10 B -0.0213(3) 0.6131(2) 0.24313(12) 0.0217(7) Uani 1 1 d . . .
H10A H -0.0744 0.5679 0.2605 0.026 Uiso 1 1 calc R . .
B11 B 0.0527(3) 0.7251(2) -0.09709(12) 0.0161(6) Uani 1 1 d . . .
H11A H 0.0940 0.7155 -0.1272 0.019 Uiso 1 1 calc R . .
B12 B 0.0338(2) 0.6158(2) -0.05895(11) 0.0164(6) Uani 1 1 d . . .
H12 H 0.0617 0.5332 -0.0639 0.020 Uiso 1 1 calc R . .
B13 B 0.0351(2) 0.6676(2) 0.00187(12) 0.0175(7) Uani 1 1 d . . .
H13 H 0.0637 0.6194 0.0371 0.021 Uiso 1 1 calc R . .
B14 B 0.0551(2) 0.8081(2) 0.00067(12) 0.0178(7) Uani 1 1 d . . .
H14A H 0.0979 0.8528 0.0348 0.021 Uiso 1 1 calc R . .
B15 B -0.0489(2) 0.8148(2) -0.10394(12) 0.0182(7) Uani 1 1 d . . .
H15 H -0.0757 0.8641 -0.1389 0.022 Uiso 1 1 calc R . .
B16 B -0.0691(3) 0.6740(2) -0.10365(12) 0.0183(7) Uani 1 1 d . . .
H16A H -0.1099 0.6299 -0.1383 0.022 Uiso 1 1 calc R . .
B17 B -0.0809(3) 0.6382(2) -0.04225(13) 0.0200(7) Uani 1 1 d . . .
H17A H -0.1297 0.5702 -0.0364 0.024 Uiso 1 1 calc R . .
B18 B -0.0676(3) 0.7579(2) -0.00492(15) 0.0199(8) Uani 1 1 d . . .
H18A H -0.1074 0.7691 0.0257 0.024 Uiso 1 1 calc R . .
B19 B -0.0481(2) 0.8665(2) -0.04372(12) 0.0193(7) Uani 1 1 d . . .
H19A H -0.0745 0.9497 -0.0388 0.023 Uiso 1 1 calc R . .
B20 B -0.1322(3) 0.7613(2) -0.07000(14) 0.0192(7) Uani 1 1 d . . .
H20A H -0.2150 0.7745 -0.0823 0.023 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C24 2.009(3) . ?
Ir1 C13 2.010(2) . ?
Ir1 C2 2.021(3) . ?
Ir1 N1 2.116(3) . ?
Ir1 N3 2.125(2) . ?
Ir1 N2 2.130(2) . ?
N1 C11 1.350(4) . ?
N1 C7 1.366(3) . ?
N2 C22 1.354(3) . ?
N2 C18 1.362(4) . ?
N3 C33 1.348(4) . ?
N3 C29 1.359(3) . ?
C1 C6 1.408(4) . ?
C1 C2 1.415(4) . ?
C1 C7 1.468(4) . ?
C2 C3 1.398(4) . ?
C3 C4 1.384(4) . ?
C4 C5 1.386(5) . ?
C5 C6 1.372(5) . ?
C7 C8 1.389(4) . ?
C8 C9 1.379(5) . ?
C9 C10 1.380(5) . ?
C10 C11 1.370(5) . ?
C12 C17 1.396(4) . ?
C12 C13 1.414(3) . ?
C12 C18 1.469(4) . ?
C13 C14 1.404(4) . ?
C14 C15 1.397(4) . ?
C15 C16 1.402(3) . ?
C15 C34 1.503(4) . ?
C16 C17 1.378(4) . ?
C18 C19 1.393(4) . ?
C19 C20 1.384(4) . ?
C20 C21 1.384(5) . ?
C21 C22 1.372(4) . ?
C23 C28 1.394(4) . ?
C23 C24 1.424(3) . ?
C23 C29 1.462(4) . ?
C24 C25 1.406(4) . ?
C25 C26 1.386(4) . ?
C26 C27 1.404(4) . ?
C26 C37 1.509(4) . ?
C27 C28 1.377(4) . ?
C29 C30 1.398(4) . ?
C30 C31 1.377(4) . ?
C31 C32 1.384(4) . ?
C32 C33 1.372(4) . ?
C34 C35 1.700(4) . ?
C34 B3 1.715(3) . ?
C34 B2 1.717(5) . ?
C34 B4 1.729(4) . ?
C34 B1 1.737(4) . ?
C35 C36 1.515(4) . ?
C35 B9 1.704(4) . ?
C35 B5 1.707(5) . ?
C35 B1 1.719(4) . ?
C35 B4 1.723(4) . ?
C37 C38 1.700(3) . ?
C37 B12 1.711(4) . ?
C37 B13 1.717(4) . ?
C37 B11 1.721(4) . ?
C37 B14 1.735(4) . ?
C38 C39 1.517(4) . ?
C38 B15 1.698(4) . ?
C38 B19 1.700(4) . ?
C38 B14 1.718(4) . ?
C38 B11 1.722(4) . ?
B1 B6 1.763(4) . ?
B1 B5 1.765(4) . ?
B1 B2 1.775(4) . ?
B2 B6 1.779(4) . ?
B2 B3 1.781(5) . ?
B2 B7 1.783(4) . ?
B3 B7 1.778(5) . ?
B3 B8 1.780(4) . ?
B3 B4 1.780(5) . ?
B4 B8 1.771(5) . ?
B4 B9 1.774(4) . ?
B5 B10 1.767(4) . ?
B5 B6 1.767(5) . ?
B5 B9 1.771(4) . ?
B6 B10 1.781(5) . ?
B6 B7 1.784(4) . ?
B7 B10 1.772(4) . ?
B7 B8 1.780(5) . ?
B8 B9 1.769(4) . ?
B8 B10 1.787(4) . ?
B9 B10 1.772(5) . ?
B11 B16 1.765(5) . ?
B11 B15 1.767(4) . ?
B11 B12 1.776(4) . ?
B12 B17 1.777(4) . ?
B12 B16 1.781(4) . ?
B12 B13 1.782(4) . ?
B13 B14 1.778(4) . ?
B13 B18 1.784(5) . ?
B13 B17 1.785(5) . ?
B14 B18 1.776(5) . ?
B14 B19 1.780(4) . ?
B15 B19 1.768(4) . ?
B15 B16 1.779(4) . ?
B15 B20 1.779(5) . ?
B16 B17 1.785(4) . ?
B16 B20 1.788(4) . ?
B17 B20 1.781(4) . ?
B17 B18 1.793(4) . ?
B18 B20 1.781(5) . ?
B18 B19 1.783(5) . ?
B19 B20 1.780(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Ir1 C13 92.22(10) . . ?
C24 Ir1 C2 94.66(11) . . ?
C13 Ir1 C2 96.82(10) . . ?
C24 Ir1 N1 171.46(9) . . ?
C13 Ir1 N1 94.68(10) . . ?
C2 Ir1 N1 79.54(10) . . ?
C24 Ir1 N3 79.60(10) . . ?
C13 Ir1 N3 170.35(9) . . ?
C2 Ir1 N3 89.03(9) . . ?
N1 Ir1 N3 93.93(10) . . ?
C24 Ir1 N2 90.49(10) . . ?
C13 Ir1 N2 79.53(9) . . ?
C2 Ir1 N2 173.82(9) . . ?
N1 Ir1 N2 95.70(8) . . ?
N3 Ir1 N2 95.28(8) . . ?
C11 N1 C7 118.4(3) . . ?
C11 N1 Ir1 126.6(2) . . ?
C7 N1 Ir1 114.89(19) . . ?
C22 N2 C18 118.7(2) . . ?
C22 N2 Ir1 126.65(19) . . ?
C18 N2 Ir1 114.61(17) . . ?
C33 N3 C29 118.8(2) . . ?
C33 N3 Ir1 126.52(19) . . ?
C29 N3 Ir1 114.65(17) . . ?
C6 C1 C2 121.7(3) . . ?
C6 C1 C7 122.1(3) . . ?
C2 C1 C7 116.3(2) . . ?
C3 C2 C1 116.1(2) . . ?
C3 C2 Ir1 129.0(2) . . ?
C1 C2 Ir1 114.84(19) . . ?
C4 C3 C2 121.8(3) . . ?
C3 C4 C5 121.0(3) . . ?
C6 C5 C4 119.3(3) . . ?
C5 C6 C1 120.0(3) . . ?
N1 C7 C8 120.0(3) . . ?
N1 C7 C1 113.9(3) . . ?
C8 C7 C1 126.2(3) . . ?
C9 C8 C7 120.7(3) . . ?
C8 C9 C10 118.8(4) . . ?
C11 C10 C9 118.8(3) . . ?
N1 C11 C10 123.3(3) . . ?
C17 C12 C13 121.5(2) . . ?
C17 C12 C18 122.2(2) . . ?
C13 C12 C18 116.2(2) . . ?
C14 C13 C12 116.5(2) . . ?
C14 C13 Ir1 127.94(18) . . ?
C12 C13 Ir1 115.24(18) . . ?
C15 C14 C13 122.2(2) . . ?
C14 C15 C16 119.3(2) . . ?
C14 C15 C34 119.8(2) . . ?
C16 C15 C34 120.8(2) . . ?
C17 C16 C15 119.8(2) . . ?
C16 C17 C12 120.4(2) . . ?
N2 C18 C19 120.6(3) . . ?
N2 C18 C12 114.0(2) . . ?
C19 C18 C12 125.4(3) . . ?
C20 C19 C18 119.8(3) . . ?
C21 C20 C19 119.2(3) . . ?
C22 C21 C20 118.8(3) . . ?
N2 C22 C21 122.8(3) . . ?
C28 C23 C24 121.1(2) . . ?
C28 C23 C29 123.1(2) . . ?
C24 C23 C29 115.8(2) . . ?
C25 C24 C23 116.1(2) . . ?
C25 C24 Ir1 128.56(19) . . ?
C23 C24 Ir1 115.35(19) . . ?
C26 C25 C24 122.8(2) . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 C37 120.7(2) . . ?
C27 C26 C37 119.7(2) . . ?
C28 C27 C26 119.4(2) . . ?
C27 C28 C23 121.0(2) . . ?
N3 C29 C30 120.2(2) . . ?
N3 C29 C23 114.6(2) . . ?
C30 C29 C23 125.2(2) . . ?
C31 C30 C29 120.1(3) . . ?
C30 C31 C32 119.3(3) . . ?
C33 C32 C31 118.5(3) . . ?
N3 C33 C32 123.1(3) . . ?
C15 C34 C35 119.5(2) . . ?
C15 C34 B3 120.9(2) . . ?
C35 C34 B3 109.60(19) . . ?
C15 C34 B2 121.9(2) . . ?
C35 C34 B2 109.4(2) . . ?
B3 C34 B2 62.52(18) . . ?
C15 C34 B4 117.2(2) . . ?
C35 C34 B4 60.31(16) . . ?
B3 C34 B4 62.22(17) . . ?
B2 C34 B4 113.2(2) . . ?
C15 C34 B1 119.18(19) . . ?
C35 C34 B1 60.01(17) . . ?
B3 C34 B1 112.7(2) . . ?
B2 C34 B1 61.87(18) . . ?
B4 C34 B1 111.6(2) . . ?
C36 C35 C34 117.6(2) . . ?
C36 C35 B9 121.9(3) . . ?
C34 C35 B9 110.52(19) . . ?
C36 C35 B5 121.8(2) . . ?
C34 C35 B5 110.6(2) . . ?
B9 C35 B5 62.57(17) . . ?
C36 C35 B1 117.4(2) . . ?
C34 C35 B1 61.06(17) . . ?
B9 C35 B1 113.3(2) . . ?
B5 C35 B1 62.00(19) . . ?
C36 C35 B4 117.3(3) . . ?
C34 C35 B4 60.69(15) . . ?
B9 C35 B4 62.38(16) . . ?
B5 C35 B4 113.7(2) . . ?
B1 C35 B4 112.8(2) . . ?
C26 C37 C38 119.7(2) . . ?
C26 C37 B12 120.4(2) . . ?
C38 C37 B12 110.0(2) . . ?
C26 C37 B13 121.6(2) . . ?
C38 C37 B13 109.4(2) . . ?
B12 C37 B13 62.64(17) . . ?
C26 C37 B11 117.4(2) . . ?
C38 C37 B11 60.42(15) . . ?
B12 C37 B11 62.32(17) . . ?
B13 C37 B11 113.2(2) . . ?
C26 C37 B14 118.9(2) . . ?
C38 C37 B14 60.02(16) . . ?
B12 C37 B14 113.2(2) . . ?
B13 C37 B14 62.00(18) . . ?
B11 C37 B14 111.8(2) . . ?
C39 C38 B15 122.0(2) . . ?
C39 C38 C37 117.4(2) . . ?
B15 C38 C37 110.5(2) . . ?
C39 C38 B19 121.6(2) . . ?
B15 C38 B19 62.69(18) . . ?
C37 C38 B19 111.1(2) . . ?
C39 C38 B14 116.9(2) . . ?
B15 C38 B14 113.9(2) . . ?
C37 C38 B14 60.99(15) . . ?
B19 C38 B14 62.76(18) . . ?
C39 C38 B11 117.5(2) . . ?
B15 C38 B11 62.23(17) . . ?
C37 C38 B11 60.40(16) . . ?
B19 C38 B11 113.7(2) . . ?
B14 C38 B11 112.6(2) . . ?
C35 B1 C34 58.93(17) . . ?
C35 B1 B6 105.6(2) . . ?
C34 B1 B6 105.8(2) . . ?
C35 B1 B5 58.68(18) . . ?
C34 B1 B5 106.3(2) . . ?
B6 B1 B5 60.13(18) . . ?
C35 B1 B2 105.9(2) . . ?
C34 B1 B2 58.51(17) . . ?
B6 B1 B2 60.36(17) . . ?
B5 B1 B2 108.4(2) . . ?
C34 B2 B1 59.62(17) . . ?
C34 B2 B6 106.0(2) . . ?
B1 B2 B6 59.47(17) . . ?
C34 B2 B3 58.69(16) . . ?
B1 B2 B3 107.8(2) . . ?
B6 B2 B3 108.1(2) . . ?
C34 B2 B7 105.3(2) . . ?
B1 B2 B7 107.3(2) . . ?
B6 B2 B7 60.13(17) . . ?
B3 B2 B7 59.86(18) . . ?
C34 B3 B7 105.6(2) . . ?
C34 B3 B8 105.8(2) . . ?
B7 B3 B8 60.05(19) . . ?
C34 B3 B4 59.29(17) . . ?
B7 B3 B4 107.6(2) . . ?
B8 B3 B4 59.69(18) . . ?
C34 B3 B2 58.79(18) . . ?
B7 B3 B2 60.15(18) . . ?
B8 B3 B2 108.2(2) . . ?
B4 B3 B2 107.8(2) . . ?
C35 B4 C34 58.99(16) . . ?
C35 B4 B8 105.0(2) . . ?
C34 B4 B8 105.6(2) . . ?
C35 B4 B9 58.28(16) . . ?
C34 B4 B9 105.9(2) . . ?
B8 B4 B9 59.85(18) . . ?
C35 B4 B3 105.6(2) . . ?
C34 B4 B3 58.49(16) . . ?
B8 B4 B3 60.15(18) . . ?
B9 B4 B3 107.8(2) . . ?
C35 B5 B1 59.32(18) . . ?
C35 B5 B10 105.6(2) . . ?
B1 B5 B10 108.3(2) . . ?
C35 B5 B6 105.9(2) . . ?
B1 B5 B6 59.88(18) . . ?
B10 B5 B6 60.52(18) . . ?
C35 B5 B9 58.61(18) . . ?
B1 B5 B9 107.9(2) . . ?
B10 B5 B9 60.10(18) . . ?
B6 B5 B9 108.4(2) . . ?
B1 B6 B5 59.99(17) . . ?
B1 B6 B2 60.18(17) . . ?
B5 B6 B2 108.1(2) . . ?
B1 B6 B10 107.7(2) . . ?
B5 B6 B10 59.74(17) . . ?
B2 B6 B10 107.9(2) . . ?
B1 B6 B7 107.8(2) . . ?
B5 B6 B7 107.4(2) . . ?
B2 B6 B7 60.07(17) . . ?
B10 B6 B7 59.62(18) . . ?
B10 B7 B3 108.4(2) . . ?
B10 B7 B8 60.40(18) . . ?
B3 B7 B8 60.01(19) . . ?
B10 B7 B2 108.1(2) . . ?
B3 B7 B2 59.99(17) . . ?
B8 B7 B2 108.0(2) . . ?
B10 B7 B6 60.09(17) . . ?
B3 B7 B6 108.0(2) . . ?
B8 B7 B6 108.3(2) . . ?
B2 B7 B6 59.80(17) . . ?
B9 B8 B4 60.16(17) . . ?
B9 B8 B3 108.1(2) . . ?
B4 B8 B3 60.16(17) . . ?
B9 B8 B7 107.5(2) . . ?
B4 B8 B7 107.9(2) . . ?
B3 B8 B7 59.94(18) . . ?
B9 B8 B10 59.77(18) . . ?
B4 B8 B10 107.9(2) . . ?
B3 B8 B10 107.7(2) . . ?
B7 B8 B10 59.58(18) . . ?
C35 B9 B8 106.0(2) . . ?
C35 B9 B5 58.82(18) . . ?
B8 B9 B5 108.4(2) . . ?
C35 B9 B10 105.5(2) . . ?
B8 B9 B10 60.63(19) . . ?
B5 B9 B10 59.84(18) . . ?
C35 B9 B4 59.34(16) . . ?
B8 B9 B4 59.99(17) . . ?
B5 B9 B4 108.2(2) . . ?
B10 B9 B4 108.5(2) . . ?
B5 B10 B9 60.07(19) . . ?
B5 B10 B7 108.0(2) . . ?
B9 B10 B7 107.7(2) . . ?
B5 B10 B6 59.74(18) . . ?
B9 B10 B6 107.8(2) . . ?
B7 B10 B6 60.29(18) . . ?
B5 B10 B8 107.8(2) . . ?
B9 B10 B8 59.60(18) . . ?
B7 B10 B8 60.02(19) . . ?
B6 B10 B8 108.1(2) . . ?
C37 B11 C38 59.18(15) . . ?
C37 B11 B16 106.0(2) . . ?
C38 B11 B16 105.6(2) . . ?
C37 B11 B15 106.3(2) . . ?
C38 B11 B15 58.22(17) . . ?
B16 B11 B15 60.49(19) . . ?
C37 B11 B12 58.55(16) . . ?
C38 B11 B12 106.0(2) . . ?
B16 B11 B12 60.42(18) . . ?
B15 B11 B12 108.7(2) . . ?
C37 B12 B11 59.13(16) . . ?
C37 B12 B17 105.8(2) . . ?
B11 B12 B17 107.5(2) . . ?
C37 B12 B16 105.7(2) . . ?
B11 B12 B16 59.47(18) . . ?
B17 B12 B16 60.21(18) . . ?
C37 B12 B13 58.85(16) . . ?
B11 B12 B13 107.6(2) . . ?
B17 B12 B13 60.20(18) . . ?
B16 B12 B13 108.2(2) . . ?
C37 B13 B14 59.49(16) . . ?
C37 B13 B12 58.51(16) . . ?
B14 B13 B12 107.8(2) . . ?
C37 B13 B18 105.9(2) . . ?
B14 B13 B18 59.82(17) . . ?
B12 B13 B18 108.1(2) . . ?
C37 B13 B17 105.2(2) . . ?
B14 B13 B17 107.9(2) . . ?
B12 B13 B17 59.78(18) . . ?
B18 B13 B17 60.34(18) . . ?
C38 B14 C37 58.99(15) . . ?
C38 B14 B18 105.1(2) . . ?
C37 B14 B18 105.5(2) . . ?
C38 B14 B13 105.85(19) . . ?
C37 B14 B13 58.51(16) . . ?
B18 B14 B13 60.27(16) . . ?
C38 B14 B19 58.13(17) . . ?
C37 B14 B19 105.9(2) . . ?
B18 B14 B19 60.18(19) . . ?
B13 B14 B19 108.4(2) . . ?
C38 B15 B11 59.55(17) . . ?
C38 B15 B19 58.72(17) . . ?
B11 B15 B19 108.3(2) . . ?
C38 B15 B16 106.0(2) . . ?
B11 B15 B16 59.68(18) . . ?
B19 B15 B16 108.7(2) . . ?
C38 B15 B20 105.5(2) . . ?
B11 B15 B20 107.9(2) . . ?
B19 B15 B20 60.24(18) . . ?
B16 B15 B20 60.31(16) . . ?
B11 B16 B15 59.82(17) . . ?
B11 B16 B12 60.10(18) . . ?
B15 B16 B12 107.9(2) . . ?
B11 B16 B17 107.7(2) . . ?
B15 B16 B17 107.6(2) . . ?
B12 B16 B17 59.77(17) . . ?
B11 B16 B20 107.6(2) . . ?
B15 B16 B20 59.86(17) . . ?
B12 B16 B20 107.6(2) . . ?
B17 B16 B20 59.79(17) . . ?
B12 B17 B20 108.1(2) . . ?
B12 B17 B13 60.02(17) . . ?
B20 B17 B13 107.7(2) . . ?
B12 B17 B16 60.02(18) . . ?
B20 B17 B16 60.18(18) . . ?
B13 B17 B16 107.9(2) . . ?
B12 B17 B18 107.9(2) . . ?
B20 B17 B18 59.78(19) . . ?
B13 B17 B18 59.82(19) . . ?
B16 B17 B18 107.9(2) . . ?
B14 B18 B20 107.8(2) . . ?
B14 B18 B19 60.02(18) . . ?
B20 B18 B19 59.92(18) . . ?
B14 B18 B13 59.91(19) . . ?
B20 B18 B13 107.7(2) . . ?
B19 B18 B13 107.9(2) . . ?
B14 B18 B17 107.6(2) . . ?
B20 B18 B17 59.75(18) . . ?
B19 B18 B17 107.6(3) . . ?
B13 B18 B17 59.85(18) . . ?
C38 B19 B15 58.59(17) . . ?
C38 B19 B14 59.12(17) . . ?
B15 B19 B14 107.7(2) . . ?
C38 B19 B20 105.3(2) . . ?
B15 B19 B20 60.21(19) . . ?
B14 B19 B20 107.7(2) . . ?
C38 B19 B18 105.6(2) . . ?
B15 B19 B18 108.1(2) . . ?
B14 B19 B18 59.80(19) . . ?
B20 B19 B18 59.99(19) . . ?
B15 B20 B19 59.55(18) . . ?
B15 B20 B17 107.8(2) . . ?
B19 B20 B17 108.3(3) . . ?
B15 B20 B18 107.7(3) . . ?
B19 B20 B18 60.08(18) . . ?
B17 B20 B18 60.47(18) . . ?
B15 B20 B16 59.83(19) . . ?
B19 B20 B16 107.8(2) . . ?
B17 B20 B16 60.03(17) . . ?
B18 B20 B16 108.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.041
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.099
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5b
_database_code_depnum_ccdc_archive 'CCDC 1526674'
_audit_update_record             
;
2017-01-10 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H130 B60 Cl2 Ir2 N6 O2'
_chemical_formula_weight         2395.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4471(3)
_cell_length_b                   13.8499(2)
_cell_length_c                   26.5812(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.9650(10)
_cell_angle_gamma                90
_cell_volume                     6046.84(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      25.66

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             2396
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.289
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78218
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.922
_diffrn_reflns_theta_max         25.757
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11482
_reflns_number_gt                9705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+9.5705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11482
_refine_ls_number_parameters     809
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.11879(2) 0.92409(2) 0.24665(2) 0.01249(5) Uani 1 1 d . . . . .
N1 N 0.09221(17) 0.81512(19) 0.30036(9) 0.0182(6) Uani 1 1 d . . . . .
N2 N 0.15856(16) 1.02842(19) 0.30124(9) 0.0154(6) Uani 1 1 d . . . . .
N3 N -0.00317(16) 0.97335(19) 0.23696(9) 0.0153(6) Uani 1 1 d . . . . .
C1 C 0.2347(2) 0.7896(2) 0.29606(12) 0.0224(7) Uani 1 1 d . . . . .
C2 C 0.2287(2) 0.8626(2) 0.25889(12) 0.0185(7) Uani 1 1 d . . . . .
C3 C 0.3006(2) 0.8898(2) 0.23716(12) 0.0191(7) Uani 1 1 d . . . . .
H3 H 0.2984 0.9392 0.2123 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3753(2) 0.8473(2) 0.25044(13) 0.0245(8) Uani 1 1 d . . . . .
C5 C 0.3796(2) 0.7750(3) 0.28715(15) 0.0338(9) Uani 1 1 d . . . . .
H5 H 0.4303 0.7459 0.2968 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3094(2) 0.7464(3) 0.30917(15) 0.0328(9) Uani 1 1 d . . . . .
H6 H 0.3120 0.6965 0.3337 0.039 Uiso 1 1 calc R U . . .
C7 C 0.1580(2) 0.7636(2) 0.31862(12) 0.0216(7) Uani 1 1 d . . . . .
C8 C 0.1485(2) 0.6918(3) 0.35460(13) 0.0305(9) Uani 1 1 d . . . . .
H8 H 0.1948 0.6579 0.3683 0.037 Uiso 1 1 calc R U . . .
C9 C 0.0719(2) 0.6696(3) 0.37044(14) 0.0341(9) Uani 1 1 d . . . . .
H9 H 0.0650 0.6205 0.3948 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0057(2) 0.7202(3) 0.35033(13) 0.0313(9) Uani 1 1 d . . . . .
H10 H -0.0477 0.7055 0.3600 0.038 Uiso 1 1 calc R U . . .
C11 C 0.0183(2) 0.7926(3) 0.31586(12) 0.0245(8) Uani 1 1 d . . . . .
H11 H -0.0274 0.8279 0.3025 0.029 Uiso 1 1 calc R U . . .
C12 C 0.19189(19) 1.1107(2) 0.22669(11) 0.0161(7) Uani 1 1 d . . . . .
C13 C 0.16009(18) 1.0277(2) 0.20143(11) 0.0136(6) Uani 1 1 d . . . . .
C14 C 0.16523(18) 1.0264(2) 0.14881(11) 0.0144(6) Uani 1 1 d . . . . .
H14 H 0.1463 0.9711 0.1306 0.017 Uiso 1 1 calc R U . . .
C15 C 0.1973(2) 1.1036(2) 0.12238(11) 0.0164(7) Uani 1 1 d . . . . .
C16 C 0.2237(2) 1.1864(2) 0.14828(12) 0.0249(8) Uani 1 1 d . . . . .
H16 H 0.2432 1.2404 0.1305 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2212(2) 1.1890(3) 0.20017(12) 0.0255(8) Uani 1 1 d . . . . .
H17 H 0.2398 1.2449 0.2180 0.031 Uiso 1 1 calc R U . . .
C18 C 0.19523(19) 1.1073(2) 0.28186(11) 0.0156(7) Uani 1 1 d . . . . .
C19 C 0.2360(2) 1.1733(2) 0.31346(12) 0.0203(7) Uani 1 1 d . . . . .
H19 H 0.2623 1.2275 0.2996 0.024 Uiso 1 1 calc R U . . .
C20 C 0.2384(2) 1.1599(2) 0.36509(12) 0.0206(7) Uani 1 1 d . . . . .
H20 H 0.2666 1.2043 0.3869 0.025 Uiso 1 1 calc R U . . .
C21 C 0.1990(2) 1.0809(2) 0.38453(12) 0.0227(7) Uani 1 1 d . . . . .
H21 H 0.1986 1.0710 0.4199 0.027 Uiso 1 1 calc R U . . .
C22 C 0.1605(2) 1.0173(2) 0.35166(11) 0.0182(7) Uani 1 1 d . . . . .
H22 H 0.1339 0.9629 0.3651 0.022 Uiso 1 1 calc R U . . .
C23 C -0.00889(19) 0.8401(2) 0.18068(11) 0.0160(7) Uani 1 1 d . . . . .
C24 C 0.07668(19) 0.8353(2) 0.19106(11) 0.0148(6) Uani 1 1 d . . . . .
C25 C 0.11983(19) 0.7701(2) 0.16225(11) 0.0151(6) Uani 1 1 d . . . . .
H25 H 0.1775 0.7677 0.1668 0.018 Uiso 1 1 calc R U . . .
C26 C 0.0808(2) 0.7085(2) 0.12688(11) 0.0174(7) Uani 1 1 d . . . . .
C27 C -0.0038(2) 0.7118(2) 0.11970(12) 0.0215(7) Uani 1 1 d . . . . .
H27 H -0.0311 0.6683 0.0969 0.026 Uiso 1 1 calc R U . . .
C28 C -0.0476(2) 0.7784(2) 0.14573(12) 0.0209(7) Uani 1 1 d . . . . .
H28 H -0.1050 0.7822 0.1397 0.025 Uiso 1 1 calc R U . . .
C29 C -0.05263(19) 0.9162(2) 0.20677(11) 0.0164(7) Uani 1 1 d . . . . .
C30 C -0.1358(2) 0.9332(2) 0.20241(12) 0.0220(7) Uani 1 1 d . . . . .
H30 H -0.1703 0.8914 0.1826 0.026 Uiso 1 1 calc R U . . .
C31 C -0.1683(2) 1.0112(3) 0.22693(13) 0.0259(8) Uani 1 1 d . . . . .
H31 H -0.2252 1.0230 0.2245 0.031 Uiso 1 1 calc R U . . .
C32 C -0.1168(2) 1.0719(3) 0.25511(12) 0.0239(8) Uani 1 1 d . . . . .
H32 H -0.1374 1.1276 0.2710 0.029 Uiso 1 1 calc R U . . .
C33 C -0.0353(2) 1.0502(2) 0.25960(12) 0.0194(7) Uani 1 1 d . . . . .
H33 H -0.0002 1.0910 0.2795 0.023 Uiso 1 1 calc R U . . .
C34 C 0.4513(2) 0.8844(3) 0.22752(13) 0.0236(8) Uani 1 1 d . . . . .
C35 C 0.4801(2) 0.8383(3) 0.17211(15) 0.0320(9) Uani 1 1 d . . . . .
C36 C 0.4277(3) 0.7584(3) 0.14810(18) 0.0477(12) Uani 1 1 d . . . . .
H36A H 0.4119 0.7131 0.1742 0.072 Uiso 1 1 calc R U . . .
H36B H 0.4587 0.7240 0.1232 0.072 Uiso 1 1 calc R U . . .
H36C H 0.3787 0.7866 0.1315 0.072 Uiso 1 1 calc R U . . .
C37 C 0.2009(2) 1.0980(2) 0.06555(11) 0.0185(7) Uani 1 1 d . . . . .
C38 C 0.2923(2) 1.1076(3) 0.03912(12) 0.0235(8) Uani 1 1 d . . . . .
C39 C 0.3676(2) 1.1234(3) 0.07288(15) 0.0388(10) Uani 1 1 d . . . . .
H39A H 0.4111 1.0808 0.0623 0.058 Uiso 1 1 calc R U . . .
H39B H 0.3555 1.1088 0.1078 0.058 Uiso 1 1 calc R U . . .
H39C H 0.3850 1.1908 0.0705 0.058 Uiso 1 1 calc R U . . .
C40 C 0.1305(2) 0.6392(2) 0.09732(12) 0.0198(7) Uani 1 1 d . . . . .
C41 C 0.1362(2) 0.6587(3) 0.03455(13) 0.0262(8) Uani 1 1 d . . . . .
C42 C 0.0881(3) 0.7418(3) 0.01139(14) 0.0362(10) Uani 1 1 d . . . . .
H42A H 0.1130 0.7625 -0.0195 0.054 Uiso 1 1 calc R U . . .
H42B H 0.0882 0.7957 0.0353 0.054 Uiso 1 1 calc R U . . .
H42C H 0.0320 0.7211 0.0034 0.054 Uiso 1 1 calc R U . . .
O1 O 0.5666(3) 0.8970(4) 0.5657(2) 0.0424(13) Uani 0.6 1 d D . P A 1
H1O H 0.5283 0.9019 0.5437 0.064 Uiso 0.6 1 calc R U P A 1
C51 C 0.5572(15) 0.9645(8) 0.6023(5) 0.089(7) Uani 0.6 1 d D . P A 1
H51A H 0.5000 0.9665 0.6110 0.133 Uiso 0.6 1 calc R U P A 1
H51B H 0.5732 1.0280 0.5899 0.133 Uiso 0.6 1 calc R U P A 1
H51C H 0.5915 0.9476 0.6322 0.133 Uiso 0.6 1 calc R U P A 1
O2 O 0.6196(5) 1.0491(5) 0.6294(3) 0.048(2) Uani 0.4 1 d D . P B 2
H2O H 0.5896 1.0051 0.6171 0.071 Uiso 0.4 1 calc R U P B 2
C52 C 0.6554(7) 1.0997(7) 0.5904(3) 0.034(2) Uani 0.4 1 d D U P B 2
H52A H 0.6136 1.1375 0.5716 0.051 Uiso 0.4 1 calc R U P B 2
H52B H 0.6799 1.0537 0.5676 0.051 Uiso 0.4 1 calc R U P B 2
H52C H 0.6976 1.1431 0.6048 0.051 Uiso 0.4 1 calc R U P B 2
C53 C 0.5338(17) 1.1402(15) 0.5042(14) 0.065(10) Uani 0.15 1 d D U P C 3
H53A H 0.5301 1.1074 0.4711 0.078 Uiso 0.15 1 calc R U P C 3
H53B H 0.5809 1.1138 0.5244 0.078 Uiso 0.15 1 calc R U P C 3
Cl1 Cl 0.4467(5) 1.1252(7) 0.5345(4) 0.050(2) Uani 0.15 1 d D . P C 3
Cl2 Cl 0.5433(6) 1.2621(7) 0.4968(4) 0.076(4) Uani 0.15 1 d D . P C 3
C53A C 0.5098(16) 1.1840(18) 0.5096(8) 0.057(8) Uani 0.15 1 d D U P D 4
H53C H 0.5400 1.1387 0.4887 0.068 Uiso 0.15 1 calc R U P D 4
H53D H 0.4660 1.2150 0.4884 0.068 Uiso 0.15 1 calc R U P D 4
Cl2A Cl 0.5794(6) 1.2762(8) 0.5394(6) 0.097(4) Uani 0.15 1 d D U P D 4
Cl1A Cl 0.4674(9) 1.1206(10) 0.5643(5) 0.086(4) Uani 0.15 1 d D . P D 4
C54 C 0.6065(16) 1.0559(14) 0.6004(13) 0.068(10) Uani 0.2 1 d D U P E 5
H54A H 0.6307 1.0784 0.6332 0.081 Uiso 0.2 1 calc R U P E 5
H54B H 0.6526 1.0447 0.5787 0.081 Uiso 0.2 1 calc R U P E 5
Cl3A Cl 0.5652(9) 0.9375(8) 0.6125(5) 0.069(3) Uani 0.2 1 d D U P E 5
Cl3B Cl 0.5542(8) 1.1563(8) 0.5742(4) 0.124(4) Uani 0.2 1 d D . P E 5
B1 B 0.2242(2) 1.2011(3) 0.03317(14) 0.0227(9) Uani 1 1 d . . . . .
H1 H 0.2343 1.2731 0.0517 0.027 Uiso 1 1 calc R U . . .
B2 B 0.1260(3) 1.1474(3) 0.02669(14) 0.0243(9) Uani 1 1 d . . . . .
H2 H 0.0706 1.1841 0.0403 0.029 Uiso 1 1 calc R U . . .
B3 B 0.1397(3) 1.0193(3) 0.03131(14) 0.0284(10) Uani 1 1 d . . . . .
H3A H 0.0932 0.9712 0.0478 0.034 Uiso 1 1 calc R U . . .
B4 B 0.2458(3) 0.9972(3) 0.04123(15) 0.0281(9) Uani 1 1 d . . . . .
H4 H 0.2698 0.9357 0.0650 0.034 Uiso 1 1 calc R U . . .
B5 B 0.2812(3) 1.1637(3) -0.01791(15) 0.0290(10) Uani 1 1 d . . . . .
H5A H 0.3285 1.2114 -0.0339 0.035 Uiso 1 1 calc R U . . .
B6 B 0.1756(3) 1.1879(3) -0.02727(14) 0.0270(9) Uani 1 1 d . . . . .
H6A H 0.1525 1.2517 -0.0497 0.032 Uiso 1 1 calc R U . . .
B7 B 0.1232(3) 1.0749(3) -0.02907(15) 0.0319(10) Uani 1 1 d . . . . .
H7 H 0.0656 1.0634 -0.0527 0.038 Uiso 1 1 calc R U . . .
B8 B 0.1982(3) 0.9819(3) -0.01976(15) 0.0353(11) Uani 1 1 d . . . . .
H8A H 0.1902 0.9088 -0.0373 0.042 Uiso 1 1 calc R U . . .
B9 B 0.2945(3) 1.0368(4) -0.01319(16) 0.0337(11) Uani 1 1 d . . . . .
H9A H 0.3505 1.0002 -0.0261 0.040 Uiso 1 1 calc R U . . .
B10 B 0.2194(3) 1.0859(3) -0.05626(15) 0.0326(10) Uani 1 1 d . . . . .
H10A H 0.2251 1.0820 -0.0980 0.039 Uiso 1 1 calc R U . . .
B11 B 0.2192(3) 0.6849(3) 0.07438(16) 0.0274(9) Uani 1 1 d . . . . .
H11A H 0.2418 0.7600 0.0823 0.033 Uiso 1 1 calc R U . . .
B12 B 0.2210(3) 0.5938(3) 0.12164(16) 0.0268(9) Uani 1 1 d . . . . .
H12 H 0.2458 0.6081 0.1610 0.032 Uiso 1 1 calc R U . . .
B13 B 0.1353(3) 0.5173(3) 0.10962(17) 0.0293(10) Uani 1 1 d . . . . .
H13 H 0.1036 0.4812 0.1408 0.035 Uiso 1 1 calc R U . . .
B14 B 0.0813(3) 0.5613(3) 0.05500(16) 0.0274(9) Uani 1 1 d . . . . .
H14A H 0.0135 0.5553 0.0502 0.033 Uiso 1 1 calc R U . . .
B15 B 0.2854(3) 0.5849(3) 0.06992(17) 0.0327(10) Uani 1 1 d . . . . .
H15 H 0.3531 0.5930 0.0749 0.039 Uiso 1 1 calc R U . . .
B16 B 0.2333(3) 0.4810(3) 0.09160(18) 0.0347(11) Uani 1 1 d . . . . .
H16A H 0.2668 0.4199 0.1109 0.042 Uiso 1 1 calc R U . . .
B17 B 0.1460(3) 0.4612(3) 0.05013(18) 0.0341(11) Uani 1 1 d . . . . .
H17A H 0.1214 0.3871 0.0418 0.041 Uiso 1 1 calc R U . . .
B18 B 0.1451(3) 0.5523(3) 0.00364(17) 0.0331(10) Uani 1 1 d . . . . .
H18 H 0.1194 0.5394 -0.0356 0.040 Uiso 1 1 calc R U . . .
B19 B 0.2304(3) 0.6279(4) 0.01534(17) 0.0354(11) Uani 1 1 d . . . . .
H19A H 0.2614 0.6648 -0.0159 0.042 Uiso 1 1 calc R U . . .
B20 B 0.2391(3) 0.5017(4) 0.02599(18) 0.0367(11) Uani 1 1 d . . . . .
H20A H 0.2763 0.4542 0.0020 0.044 Uiso 1 1 calc R U . . .
B21 B 0.5358(3) 0.8107(3) 0.22697(19) 0.0360(11) Uani 1 1 d . . . . .
H21A H 0.5390 0.7369 0.2442 0.043 Uiso 1 1 calc R U . . .
B22 B 0.5830(3) 0.8381(4) 0.17042(19) 0.0378(11) Uani 1 1 d . . . . .
H22A H 0.6182 0.7823 0.1502 0.045 Uiso 1 1 calc R U . . .
B23 B 0.5236(3) 0.9251(3) 0.13732(18) 0.0342(10) Uani 1 1 d . . . . .
H23 H 0.5197 0.9271 0.0951 0.041 Uiso 1 1 calc R U . . .
B24 B 0.4393(3) 0.9518(3) 0.17276(16) 0.0255(9) Uani 1 1 d . . . . .
H24 H 0.3786 0.9704 0.1542 0.031 Uiso 1 1 calc R U . . .
B25 B 0.5345(2) 0.9168(3) 0.26438(17) 0.0291(9) Uani 1 1 d . . . . .
H25A H 0.5375 0.9133 0.3065 0.035 Uiso 1 1 calc R U . . .
B26 B 0.6197(3) 0.8903(3) 0.22818(19) 0.0335(10) Uani 1 1 d . . . . .
H26 H 0.6801 0.8695 0.2465 0.040 Uiso 1 1 calc R U . . .
B27 B 0.6128(3) 0.9615(4) 0.17287(18) 0.0350(11) Uani 1 1 d . . . . .
H27A H 0.6685 0.9881 0.1546 0.042 Uiso 1 1 calc R U . . .
B28 B 0.5220(3) 1.0327(3) 0.17403(16) 0.0279(9) Uani 1 1 d . . . . .
H28A H 0.5170 1.1061 0.1565 0.034 Uiso 1 1 calc R U . . .
B29 B 0.4744(2) 1.0047(3) 0.23081(16) 0.0242(9) Uani 1 1 d . . . . .
H29 H 0.4376 1.0593 0.2508 0.029 Uiso 1 1 calc R U . . .
B30 B 0.5825(3) 1.0108(3) 0.23065(16) 0.0284(9) Uani 1 1 d . . . . .
H30A H 0.6179 1.0699 0.2505 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C2 2.010(3) . ?
Ir1 C13 2.013(3) . ?
Ir1 C24 2.017(3) . ?
Ir1 N3 2.122(3) . ?
Ir1 N2 2.127(3) . ?
Ir1 N1 2.138(3) . ?
N1 C11 1.340(4) . ?
N1 C7 1.364(4) . ?
N2 C22 1.348(4) . ?
N2 C18 1.362(4) . ?
N3 C33 1.344(4) . ?
N3 C29 1.366(4) . ?
C1 C6 1.394(5) . ?
C1 C2 1.414(4) . ?
C1 C7 1.471(5) . ?
C2 C3 1.394(5) . ?
C3 C4 1.392(5) . ?
C4 C5 1.397(5) . ?
C4 C34 1.508(5) . ?
C5 C6 1.378(5) . ?
C7 C8 1.394(5) . ?
C8 C9 1.383(5) . ?
C9 C10 1.379(5) . ?
C10 C11 1.381(5) . ?
C12 C17 1.393(5) . ?
C12 C13 1.417(4) . ?
C12 C18 1.465(4) . ?
C13 C14 1.406(4) . ?
C14 C15 1.398(4) . ?
C15 C16 1.395(5) . ?
C15 C37 1.517(4) . ?
C16 C17 1.382(5) . ?
C18 C19 1.391(4) . ?
C19 C20 1.383(4) . ?
C20 C21 1.385(5) . ?
C21 C22 1.372(4) . ?
C23 C28 1.393(4) . ?
C23 C24 1.422(4) . ?
C23 C29 1.469(4) . ?
C24 C25 1.400(4) . ?
C25 C26 1.401(4) . ?
C26 C27 1.395(5) . ?
C26 C40 1.507(4) . ?
C27 C28 1.379(5) . ?
C29 C30 1.387(5) . ?
C30 C31 1.383(5) . ?
C31 C32 1.386(5) . ?
C32 C33 1.373(5) . ?
C34 C35 1.695(5) . ?
C34 B25 1.702(5) . ?
C34 B29 1.710(5) . ?
C34 B21 1.725(5) . ?
C34 B24 1.732(5) . ?
C35 C36 1.522(5) . ?
C35 B22 1.695(6) . ?
C35 B23 1.698(6) . ?
C35 B24 1.710(6) . ?
C35 B21 1.724(6) . ?
C37 C38 1.697(5) . ?
C37 B2 1.710(5) . ?
C37 B3 1.713(5) . ?
C37 B4 1.721(5) . ?
C37 B1 1.721(5) . ?
C38 C39 1.507(5) . ?
C38 B9 1.703(6) . ?
C38 B5 1.705(5) . ?
C38 B4 1.712(6) . ?
C38 B1 1.713(5) . ?
C40 C41 1.697(5) . ?
C40 B12 1.712(5) . ?
C40 B13 1.721(5) . ?
C40 B14 1.729(5) . ?
C40 B11 1.730(5) . ?
C41 C42 1.509(5) . ?
C41 B18 1.698(5) . ?
C41 B19 1.711(6) . ?
C41 B11 1.722(5) . ?
C41 B14 1.726(6) . ?
O1 C51 1.365(10) . ?
O2 C52 1.405(8) . ?
C53 Cl1 1.691(18) . ?
C53 Cl2 1.707(18) . ?
C53A Cl2A 1.863(18) . ?
C53A Cl1A 1.864(18) . ?
C54 Cl3B 1.760(18) . ?
C54 Cl3A 1.810(18) . ?
B1 B6 1.766(5) . ?
B1 B5 1.767(6) . ?
B1 B2 1.778(6) . ?
B2 B6 1.777(5) . ?
B2 B7 1.790(6) . ?
B2 B3 1.792(6) . ?
B3 B4 1.778(6) . ?
B3 B8 1.780(6) . ?
B3 B7 1.788(6) . ?
B4 B9 1.776(6) . ?
B4 B8 1.776(6) . ?
B5 B10 1.769(6) . ?
B5 B6 1.774(6) . ?
B5 B9 1.775(7) . ?
B6 B10 1.780(6) . ?
B6 B7 1.788(6) . ?
B7 B10 1.780(6) . ?
B7 B8 1.792(7) . ?
B8 B9 1.758(7) . ?
B8 B10 1.781(6) . ?
B9 B10 1.775(6) . ?
B11 B15 1.770(6) . ?
B11 B19 1.775(6) . ?
B11 B12 1.780(6) . ?
B12 B16 1.771(6) . ?
B12 B13 1.779(6) . ?
B12 B15 1.782(6) . ?
B13 B14 1.770(6) . ?
B13 B16 1.777(6) . ?
B13 B17 1.779(6) . ?
B14 B17 1.757(6) . ?
B14 B18 1.768(6) . ?
B15 B19 1.772(7) . ?
B15 B20 1.783(6) . ?
B15 B16 1.786(7) . ?
B16 B20 1.775(7) . ?
B16 B17 1.785(6) . ?
B17 B18 1.766(7) . ?
B17 B20 1.781(7) . ?
B18 B19 1.766(7) . ?
B18 B20 1.772(6) . ?
B19 B20 1.776(7) . ?
B21 B26 1.766(6) . ?
B21 B22 1.768(7) . ?
B21 B25 1.775(6) . ?
B22 B23 1.758(7) . ?
B22 B26 1.774(7) . ?
B22 B27 1.778(7) . ?
B23 B24 1.756(6) . ?
B23 B27 1.776(6) . ?
B23 B28 1.782(6) . ?
B24 B28 1.761(6) . ?
B24 B29 1.777(6) . ?
B25 B29 1.778(6) . ?
B25 B26 1.779(6) . ?
B25 B30 1.787(6) . ?
B26 B27 1.769(7) . ?
B26 B30 1.780(6) . ?
B27 B30 1.776(6) . ?
B27 B28 1.792(6) . ?
B28 B29 1.778(6) . ?
B28 B30 1.787(6) . ?
B29 B30 1.780(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ir1 C13 94.03(13) . . ?
C2 Ir1 C24 97.60(12) . . ?
C13 Ir1 C24 96.38(12) . . ?
C2 Ir1 N3 173.13(11) . . ?
C13 Ir1 N3 92.54(11) . . ?
C24 Ir1 N3 79.67(11) . . ?
C2 Ir1 N2 86.27(11) . . ?
C13 Ir1 N2 79.72(11) . . ?
C24 Ir1 N2 174.73(11) . . ?
N3 Ir1 N2 96.88(10) . . ?
C2 Ir1 N1 78.82(12) . . ?
C13 Ir1 N1 171.54(11) . . ?
C24 Ir1 N1 89.11(11) . . ?
N3 Ir1 N1 94.78(10) . . ?
N2 Ir1 N1 95.18(10) . . ?
C11 N1 C7 118.9(3) . . ?
C11 N1 Ir1 126.1(2) . . ?
C7 N1 Ir1 114.9(2) . . ?
C22 N2 C18 118.7(3) . . ?
C22 N2 Ir1 126.3(2) . . ?
C18 N2 Ir1 114.42(19) . . ?
C33 N3 C29 119.1(3) . . ?
C33 N3 Ir1 126.2(2) . . ?
C29 N3 Ir1 114.6(2) . . ?
C6 C1 C2 120.7(3) . . ?
C6 C1 C7 123.9(3) . . ?
C2 C1 C7 115.4(3) . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 Ir1 126.4(2) . . ?
C1 C2 Ir1 116.5(2) . . ?
C4 C3 C2 122.5(3) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 C34 119.5(3) . . ?
C5 C4 C34 120.9(3) . . ?
C6 C5 C4 119.3(3) . . ?
C5 C6 C1 121.1(3) . . ?
N1 C7 C8 120.2(3) . . ?
N1 C7 C1 114.1(3) . . ?
C8 C7 C1 125.7(3) . . ?
C9 C8 C7 120.1(4) . . ?
C10 C9 C8 118.9(3) . . ?
C9 C10 C11 118.9(3) . . ?
N1 C11 C10 122.9(3) . . ?
C17 C12 C13 121.3(3) . . ?
C17 C12 C18 122.4(3) . . ?
C13 C12 C18 116.2(3) . . ?
C14 C13 C12 116.3(3) . . ?
C14 C13 Ir1 128.6(2) . . ?
C12 C13 Ir1 115.0(2) . . ?
C15 C14 C13 122.2(3) . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 C37 120.4(3) . . ?
C14 C15 C37 119.8(3) . . ?
C17 C16 C15 119.3(3) . . ?
C16 C17 C12 120.9(3) . . ?
N2 C18 C19 120.5(3) . . ?
N2 C18 C12 114.2(3) . . ?
C19 C18 C12 125.1(3) . . ?
C20 C19 C18 119.9(3) . . ?
C19 C20 C21 119.1(3) . . ?
C22 C21 C20 118.6(3) . . ?
N2 C22 C21 123.1(3) . . ?
C28 C23 C24 121.0(3) . . ?
C28 C23 C29 122.5(3) . . ?
C24 C23 C29 116.5(3) . . ?
C25 C24 C23 116.7(3) . . ?
C25 C24 Ir1 129.0(2) . . ?
C23 C24 Ir1 114.3(2) . . ?
C24 C25 C26 122.2(3) . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 C40 120.9(3) . . ?
C25 C26 C40 119.7(3) . . ?
C28 C27 C26 119.8(3) . . ?
C27 C28 C23 120.8(3) . . ?
N3 C29 C30 120.4(3) . . ?
N3 C29 C23 113.7(3) . . ?
C30 C29 C23 125.9(3) . . ?
C31 C30 C29 119.8(3) . . ?
C30 C31 C32 119.2(3) . . ?
C33 C32 C31 118.7(3) . . ?
N3 C33 C32 122.7(3) . . ?
C4 C34 C35 119.8(3) . . ?
C4 C34 B25 121.0(3) . . ?
C35 C34 B25 110.3(3) . . ?
C4 C34 B29 119.9(3) . . ?
C35 C34 B29 109.9(3) . . ?
B25 C34 B29 62.8(2) . . ?
C4 C34 B21 119.1(3) . . ?
C35 C34 B21 60.5(2) . . ?
B25 C34 B21 62.4(2) . . ?
B29 C34 B21 113.5(3) . . ?
C4 C34 B24 117.6(3) . . ?
C35 C34 B24 59.8(2) . . ?
B25 C34 B24 113.2(3) . . ?
B29 C34 B24 62.2(2) . . ?
B21 C34 B24 111.6(3) . . ?
C36 C35 B22 122.2(3) . . ?
C36 C35 C34 117.4(3) . . ?
B22 C35 C34 110.3(3) . . ?
C36 C35 B23 122.2(4) . . ?
B22 C35 B23 62.4(3) . . ?
C34 C35 B23 110.5(3) . . ?
C36 C35 B24 117.3(3) . . ?
B22 C35 B24 113.2(3) . . ?
C34 C35 B24 61.1(2) . . ?
B23 C35 B24 62.0(2) . . ?
C36 C35 B21 117.2(4) . . ?
B22 C35 B21 62.3(3) . . ?
C34 C35 B21 60.6(2) . . ?
B23 C35 B21 113.4(3) . . ?
B24 C35 B21 112.8(3) . . ?
C15 C37 C38 119.3(3) . . ?
C15 C37 B2 121.1(3) . . ?
C38 C37 B2 110.1(2) . . ?
C15 C37 B3 120.6(3) . . ?
C38 C37 B3 109.8(3) . . ?
B2 C37 B3 63.2(2) . . ?
C15 C37 B4 117.1(3) . . ?
C38 C37 B4 60.1(2) . . ?
B2 C37 B4 114.1(3) . . ?
B3 C37 B4 62.4(2) . . ?
C15 C37 B1 118.5(3) . . ?
C38 C37 B1 60.2(2) . . ?
B2 C37 B1 62.4(2) . . ?
B3 C37 B1 113.7(3) . . ?
B4 C37 B1 112.0(3) . . ?
C39 C38 C37 118.9(3) . . ?
C39 C38 B9 121.2(3) . . ?
C37 C38 B9 110.5(3) . . ?
C39 C38 B5 120.7(3) . . ?
C37 C38 B5 110.4(3) . . ?
B9 C38 B5 62.8(2) . . ?
C39 C38 B4 117.6(3) . . ?
C37 C38 B4 60.6(2) . . ?
B9 C38 B4 62.7(2) . . ?
B5 C38 B4 114.1(3) . . ?
C39 C38 B1 117.3(3) . . ?
C37 C38 B1 60.6(2) . . ?
B9 C38 B1 113.7(3) . . ?
B5 C38 B1 62.3(2) . . ?
B4 C38 B1 112.8(3) . . ?
C26 C40 C41 118.0(3) . . ?
C26 C40 B12 121.4(3) . . ?
C41 C40 B12 109.8(3) . . ?
C26 C40 B13 123.1(3) . . ?
C41 C40 B13 109.8(3) . . ?
B12 C40 B13 62.4(2) . . ?
C26 C40 B14 119.2(3) . . ?
C41 C40 B14 60.5(2) . . ?
B12 C40 B14 112.6(3) . . ?
B13 C40 B14 61.8(2) . . ?
C26 C40 B11 116.1(3) . . ?
C41 C40 B11 60.3(2) . . ?
B12 C40 B11 62.3(2) . . ?
B13 C40 B11 113.2(3) . . ?
B14 C40 B11 111.9(3) . . ?
C42 C41 C40 117.9(3) . . ?
C42 C41 B18 121.4(3) . . ?
C40 C41 B18 110.4(3) . . ?
C42 C41 B19 122.1(3) . . ?
C40 C41 B19 110.5(3) . . ?
B18 C41 B19 62.4(3) . . ?
C42 C41 B11 118.1(3) . . ?
C40 C41 B11 60.8(2) . . ?
B18 C41 B11 113.3(3) . . ?
B19 C41 B11 62.3(2) . . ?
C42 C41 B14 116.9(3) . . ?
C40 C41 B14 60.6(2) . . ?
B18 C41 B14 62.2(2) . . ?
B19 C41 B14 113.3(3) . . ?
B11 C41 B14 112.4(3) . . ?
Cl1 C53 Cl2 105.1(13) . . ?
Cl2A C53A Cl1A 103.8(12) . . ?
Cl3B C54 Cl3A 127.3(16) . . ?
C38 B1 C37 59.2(2) . . ?
C38 B1 B6 105.6(3) . . ?
C37 B1 B6 105.5(3) . . ?
C38 B1 B5 58.6(2) . . ?
C37 B1 B5 106.4(3) . . ?
B6 B1 B5 60.3(2) . . ?
C38 B1 B2 106.2(3) . . ?
C37 B1 B2 58.5(2) . . ?
B6 B1 B2 60.2(2) . . ?
B5 B1 B2 108.6(3) . . ?
C37 B2 B6 105.5(3) . . ?
C37 B2 B1 59.1(2) . . ?
B6 B2 B1 59.6(2) . . ?
C37 B2 B7 105.2(3) . . ?
B6 B2 B7 60.2(2) . . ?
B1 B2 B7 107.4(3) . . ?
C37 B2 B3 58.5(2) . . ?
B6 B2 B3 107.8(3) . . ?
B1 B2 B3 107.3(3) . . ?
B7 B2 B3 59.9(2) . . ?
C37 B3 B4 59.0(2) . . ?
C37 B3 B8 105.3(3) . . ?
B4 B3 B8 59.9(2) . . ?
C37 B3 B7 105.2(3) . . ?
B4 B3 B7 108.1(3) . . ?
B8 B3 B7 60.3(2) . . ?
C37 B3 B2 58.3(2) . . ?
B4 B3 B2 107.4(3) . . ?
B8 B3 B2 107.9(3) . . ?
B7 B3 B2 60.0(2) . . ?
C38 B4 C37 59.2(2) . . ?
C38 B4 B9 58.4(2) . . ?
C37 B4 B9 106.0(3) . . ?
C38 B4 B8 104.7(3) . . ?
C37 B4 B8 105.2(3) . . ?
B9 B4 B8 59.3(3) . . ?
C38 B4 B3 106.1(3) . . ?
C37 B4 B3 58.6(2) . . ?
B9 B4 B3 107.8(3) . . ?
B8 B4 B3 60.1(2) . . ?
C38 B5 B1 59.1(2) . . ?
C38 B5 B10 105.4(3) . . ?
B1 B5 B10 108.0(3) . . ?
C38 B5 B6 105.6(3) . . ?
B1 B5 B6 59.8(2) . . ?
B10 B5 B6 60.3(3) . . ?
C38 B5 B9 58.6(2) . . ?
B1 B5 B9 107.7(3) . . ?
B10 B5 B9 60.1(3) . . ?
B6 B5 B9 108.2(3) . . ?
B1 B6 B5 59.9(2) . . ?
B1 B6 B2 60.2(2) . . ?
B5 B6 B2 108.3(3) . . ?
B1 B6 B10 107.6(3) . . ?
B5 B6 B10 59.7(3) . . ?
B2 B6 B10 108.2(3) . . ?
B1 B6 B7 108.0(3) . . ?
B5 B6 B7 107.8(3) . . ?
B2 B6 B7 60.3(2) . . ?
B10 B6 B7 59.9(3) . . ?
B10 B7 B6 59.8(2) . . ?
B10 B7 B3 107.7(3) . . ?
B6 B7 B3 107.6(3) . . ?
B10 B7 B2 107.6(3) . . ?
B6 B7 B2 59.6(2) . . ?
B3 B7 B2 60.1(2) . . ?
B10 B7 B8 59.8(3) . . ?
B6 B7 B8 107.3(3) . . ?
B3 B7 B8 59.7(2) . . ?
B2 B7 B8 107.5(3) . . ?
B9 B8 B4 60.3(2) . . ?
B9 B8 B3 108.5(3) . . ?
B4 B8 B3 60.0(2) . . ?
B9 B8 B10 60.2(3) . . ?
B4 B8 B10 108.1(3) . . ?
B3 B8 B10 108.0(3) . . ?
B9 B8 B7 108.3(3) . . ?
B4 B8 B7 108.0(3) . . ?
B3 B8 B7 60.1(2) . . ?
B10 B8 B7 59.8(3) . . ?
C38 B9 B8 105.8(3) . . ?
C38 B9 B5 58.7(2) . . ?
B8 B9 B5 108.3(3) . . ?
C38 B9 B10 105.2(3) . . ?
B8 B9 B10 60.5(3) . . ?
B5 B9 B10 59.8(3) . . ?
C38 B9 B4 58.9(2) . . ?
B8 B9 B4 60.4(2) . . ?
B5 B9 B4 107.7(3) . . ?
B10 B9 B4 108.4(3) . . ?
B5 B10 B9 60.1(3) . . ?
B5 B10 B6 60.0(2) . . ?
B9 B10 B6 107.9(3) . . ?
B5 B10 B7 108.4(3) . . ?
B9 B10 B7 108.0(3) . . ?
B6 B10 B7 60.3(3) . . ?
B5 B10 B8 107.6(3) . . ?
B9 B10 B8 59.2(3) . . ?
B6 B10 B8 108.1(3) . . ?
B7 B10 B8 60.4(3) . . ?
C41 B11 C40 58.9(2) . . ?
C41 B11 B15 105.3(3) . . ?
C40 B11 B15 105.7(3) . . ?
C41 B11 B19 58.6(2) . . ?
C40 B11 B19 106.1(3) . . ?
B15 B11 B19 60.0(3) . . ?
C41 B11 B12 105.6(3) . . ?
C40 B11 B12 58.4(2) . . ?
B15 B11 B12 60.3(3) . . ?
B19 B11 B12 108.0(3) . . ?
C40 B12 B16 105.7(3) . . ?
C40 B12 B13 59.0(2) . . ?
B16 B12 B13 60.1(2) . . ?
C40 B12 B11 59.4(2) . . ?
B16 B12 B11 107.8(3) . . ?
B13 B12 B11 108.1(3) . . ?
C40 B12 B15 105.9(3) . . ?
B16 B12 B15 60.3(3) . . ?
B13 B12 B15 108.5(3) . . ?
B11 B12 B15 59.6(2) . . ?
C40 B13 B14 59.3(2) . . ?
C40 B13 B16 105.1(3) . . ?
B14 B13 B16 107.4(3) . . ?
C40 B13 B12 58.5(2) . . ?
B14 B13 B12 107.5(3) . . ?
B16 B13 B12 59.7(2) . . ?
C40 B13 B17 105.4(3) . . ?
B14 B13 B17 59.3(2) . . ?
B16 B13 B17 60.3(3) . . ?
B12 B13 B17 107.8(3) . . ?
C41 B14 C40 58.9(2) . . ?
C41 B14 B17 105.4(3) . . ?
C40 B14 B17 106.0(3) . . ?
C41 B14 B18 58.1(2) . . ?
C40 B14 B18 105.7(3) . . ?
B17 B14 B18 60.1(3) . . ?
C41 B14 B13 106.2(3) . . ?
C40 B14 B13 58.9(2) . . ?
B17 B14 B13 60.6(2) . . ?
B18 B14 B13 108.5(3) . . ?
B11 B15 B19 60.1(2) . . ?
B11 B15 B12 60.1(2) . . ?
B19 B15 B12 108.1(3) . . ?
B11 B15 B20 107.9(3) . . ?
B19 B15 B20 59.9(3) . . ?
B12 B15 B20 107.4(3) . . ?
B11 B15 B16 107.6(3) . . ?
B19 B15 B16 107.6(3) . . ?
B12 B15 B16 59.5(2) . . ?
B20 B15 B16 59.7(3) . . ?
B12 B16 B20 108.3(3) . . ?
B12 B16 B13 60.2(2) . . ?
B20 B16 B13 108.4(3) . . ?
B12 B16 B17 107.9(3) . . ?
B20 B16 B17 60.1(3) . . ?
B13 B16 B17 59.9(2) . . ?
B12 B16 B15 60.1(2) . . ?
B20 B16 B15 60.1(3) . . ?
B13 B16 B15 108.4(3) . . ?
B17 B16 B15 108.0(3) . . ?
B14 B17 B18 60.3(3) . . ?
B14 B17 B13 60.1(2) . . ?
B18 B17 B13 108.2(3) . . ?
B14 B17 B20 108.2(3) . . ?
B18 B17 B20 59.9(3) . . ?
B13 B17 B20 108.0(3) . . ?
B14 B17 B16 107.7(3) . . ?
B18 B17 B16 107.4(3) . . ?
B13 B17 B16 59.8(2) . . ?
B20 B17 B16 59.7(3) . . ?
C41 B18 B17 106.2(3) . . ?
C41 B18 B19 59.2(2) . . ?
B17 B18 B19 108.8(3) . . ?
C41 B18 B14 59.7(2) . . ?
B17 B18 B14 59.6(3) . . ?
B19 B18 B14 108.6(3) . . ?
C41 B18 B20 106.1(3) . . ?
B17 B18 B20 60.5(3) . . ?
B19 B18 B20 60.2(3) . . ?
B14 B18 B20 108.1(3) . . ?
C41 B19 B18 58.4(2) . . ?
C41 B19 B15 105.7(3) . . ?
B18 B19 B15 108.2(3) . . ?
C41 B19 B11 59.2(2) . . ?
B18 B19 B11 107.5(3) . . ?
B15 B19 B11 59.9(2) . . ?
C41 B19 B20 105.3(3) . . ?
B18 B19 B20 60.1(3) . . ?
B15 B19 B20 60.3(3) . . ?
B11 B19 B20 108.0(3) . . ?
B18 B20 B16 107.6(3) . . ?
B18 B20 B19 59.7(3) . . ?
B16 B20 B19 107.9(3) . . ?
B18 B20 B17 59.6(3) . . ?
B16 B20 B17 60.3(3) . . ?
B19 B20 B17 107.7(3) . . ?
B18 B20 B15 107.4(3) . . ?
B16 B20 B15 60.3(3) . . ?
B19 B20 B15 59.7(3) . . ?
B17 B20 B15 108.3(3) . . ?
C35 B21 C34 58.9(2) . . ?
C35 B21 B26 104.9(3) . . ?
C34 B21 B26 105.1(3) . . ?
C35 B21 B22 58.1(3) . . ?
C34 B21 B22 105.6(3) . . ?
B26 B21 B22 60.3(3) . . ?
C35 B21 B25 105.6(3) . . ?
C34 B21 B25 58.2(2) . . ?
B26 B21 B25 60.3(3) . . ?
B22 B21 B25 108.4(3) . . ?
C35 B22 B23 58.9(2) . . ?
C35 B22 B21 59.7(2) . . ?
B23 B22 B21 108.4(3) . . ?
C35 B22 B26 105.8(3) . . ?
B23 B22 B26 108.0(3) . . ?
B21 B22 B26 59.8(3) . . ?
C35 B22 B27 105.8(3) . . ?
B23 B22 B27 60.3(3) . . ?
B21 B22 B27 108.0(3) . . ?
B26 B22 B27 59.7(3) . . ?
C35 B23 B24 59.3(2) . . ?
C35 B23 B22 58.7(3) . . ?
B24 B23 B22 108.0(3) . . ?
C35 B23 B27 105.7(3) . . ?
B24 B23 B27 108.0(3) . . ?
B22 B23 B27 60.4(3) . . ?
C35 B23 B28 106.0(3) . . ?
B24 B23 B28 59.7(2) . . ?
B22 B23 B28 108.8(3) . . ?
B27 B23 B28 60.5(3) . . ?
C35 B24 C34 59.0(2) . . ?
C35 B24 B23 58.7(2) . . ?
C34 B24 B23 106.2(3) . . ?
C35 B24 B28 106.4(3) . . ?
C34 B24 B28 105.8(3) . . ?
B23 B24 B28 60.9(2) . . ?
C35 B24 B29 106.1(3) . . ?
C34 B24 B29 58.3(2) . . ?
B23 B24 B29 108.8(3) . . ?
B28 B24 B29 60.3(2) . . ?
C34 B25 B21 59.4(2) . . ?
C34 B25 B29 58.8(2) . . ?
B21 B25 B29 107.9(3) . . ?
C34 B25 B26 105.5(3) . . ?
B21 B25 B26 59.6(3) . . ?
B29 B25 B26 107.6(3) . . ?
C34 B25 B30 105.5(3) . . ?
B21 B25 B30 107.7(3) . . ?
B29 B25 B30 59.9(2) . . ?
B26 B25 B30 59.9(2) . . ?
B21 B26 B27 108.4(3) . . ?
B21 B26 B22 59.9(3) . . ?
B27 B26 B22 60.2(3) . . ?
B21 B26 B25 60.1(3) . . ?
B27 B26 B25 108.4(3) . . ?
B22 B26 B25 108.0(3) . . ?
B21 B26 B30 108.4(3) . . ?
B27 B26 B30 60.0(3) . . ?
B22 B26 B30 108.1(3) . . ?
B25 B26 B30 60.3(2) . . ?
B26 B27 B30 60.3(3) . . ?
B26 B27 B23 107.4(3) . . ?
B30 B27 B23 107.9(3) . . ?
B26 B27 B22 60.0(3) . . ?
B30 B27 B22 108.2(3) . . ?
B23 B27 B22 59.3(3) . . ?
B26 B27 B28 108.1(3) . . ?
B30 B27 B28 60.1(2) . . ?
B23 B27 B28 59.9(2) . . ?
B22 B27 B28 107.5(3) . . ?
B24 B28 B29 60.3(2) . . ?
B24 B28 B23 59.4(2) . . ?
B29 B28 B23 107.6(3) . . ?
B24 B28 B30 107.7(3) . . ?
B29 B28 B30 59.9(2) . . ?
B23 B28 B30 107.2(3) . . ?
B24 B28 B27 107.1(3) . . ?
B29 B28 B27 107.4(3) . . ?
B23 B28 B27 59.6(2) . . ?
B30 B28 B27 59.5(2) . . ?
C34 B29 B24 59.5(2) . . ?
C34 B29 B28 106.0(3) . . ?
B24 B29 B28 59.4(2) . . ?
C34 B29 B25 58.4(2) . . ?
B24 B29 B25 107.5(3) . . ?
B28 B29 B25 108.5(3) . . ?
C34 B29 B30 105.4(3) . . ?
B24 B29 B30 107.3(3) . . ?
B28 B29 B30 60.3(2) . . ?
B25 B29 B30 60.3(2) . . ?
B27 B30 B26 59.7(3) . . ?
B27 B30 B29 108.0(3) . . ?
B26 B30 B29 107.5(3) . . ?
B27 B30 B28 60.4(2) . . ?
B26 B30 B28 107.8(3) . . ?
B29 B30 B28 59.8(2) . . ?
B27 B30 B25 107.8(3) . . ?
B26 B30 B25 59.8(3) . . ?
B29 B30 B25 59.8(2) . . ?
B28 B30 B25 107.7(3) . . ?

_refine_diff_density_max         1.057
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.093

_shelxl_version_number           2014-3



_exptl_crystal_preparation       ', Luminescent'
